Molecule card · MolClass #15235
2060665
2060665: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 3714064Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 15235
- InChIKey
- MTBGZKVOFYWVRS-VCHYOVAHSA-N
- Canonical SMILES
- Oc4ccc1ccccc1c4(C=NCc2cn3ccsc3(n2))
- Standard InChI
- InChI=1S/C17H13N3OS/c21-16-6-5-12-3-1-2-4-14(12)15(16)10-18-9-13-11-20-7-8-22-17(20)19-13/h1-8,10-11,21H,9H2/b18-10+
- Stored Murcko scaffold
- N(=Cc1cccc2ccccc12)Cc3nc4sccn4c3
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.371 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.696
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Auto-fluorescence Prediction
Dataset #13 · 2060665
Antifungal Pump Inhibitors
Dataset #18 · 3714064