Somatic Cell Reprogramming refers to the process of converting differentiated somatic cells back into a pluripotent state, similar to induced pluripotent stem cells (iPSCs), through molecular and cellular manipulation. This process enables biological systems to be reprogrammed for regenerative purposes. Our studies report the identification and structural prediction of the somatic cell macromolecules THO Complex Subunits 2 and 5 (Thoc2 and Thoc5). These macromolecules are integral components of the mRNA export complex and play pivotal roles in maintaining cellular identity by regulating gene expression. Their significance in the cellular reprogramming of somatic cells cannot be underestimated, as they play a crucial role in the transformation process at a molecular level. Given their critical roles, we utilized advanced computational methods to predict their structures, providing new insights into their functions within the cell. Building on this foundation, we integrated machine learning techniques to identify small molecules that could selectively bind to Thoc2 and Thoc5, thereby enhancing the reprogramming efficiency and specificity. These small molecules represent a breakthrough in the field, as they offer a novel, non-genetic approach to improve reprogramming outcomes. Our findings highlight the potential of these compounds to significantly advance regenerative medicine, offering new avenues for cellular reprogramming by directly targeting these essential macromolecules. This study marks a significant step forward in the development of therapeutic strategies aimed at improving the efficiency and precision of somatic cell reprogramming.