Pharmacology requires medicinal chemistry, which employs scientific approaches to examine drug structure, preparation, and properties. Typically, teaching relies on lecture-style delivery by educators, with minimal classroom engagement, and lacks immediate feedback on instructional effectiveness. This outdated and uniform method fails to meet contemporary educational requirements. Nowadays, information technology teaching has become prevalent, updating conventional methods with technological innovations. Consequently, this study introduces a ChemOffice-based instructional model for analysis. Initially, information systems optimize the teaching process, categorizing metrics according to educational needs and minimizing disruptions. Subsequently, the enhancements from applying IT to medicinal chemistry education are consolidated into a model, followed by a thorough evaluation. MATLAB simulations confirm that, under specific criteria, the ChemOffice-centric approach surpasses traditional methods in terms of practicality and dependability for medicinal chemistry’s teaching strategies.