MolClass V2
High-throughput screening bioactivity prediction. A fully modernized pipeline powered by advanced Machine Learning ensembles.
Upload SDF
Ingest new compound datasets directly into the unified Molclass database via drag-and-drop.
Get Started →
Create Models
Configure and queue advanced machine learning models (RandomForest, J48, etc.) against specific datasets.
Configure Jobs →
Structure Search
Search the registry by identifier, InChIKey, or canonical SMILES — or draw a molecule directly. Matches exact structures only.
Execute Search →
Predictions
Select a human-approved model, find an indexed molecule, and run a prediction against it.
View Results →
Dataset Review
Review import outcomes, record counts, selected properties, identifiers, and model eligibility.
Explore Datasets →
Details & Citations
About MolClass, contact information, and academic citations.