Molecule card · MolClass #29025
17402975
17402975: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17402975Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29025
- InChIKey
- Not recorded
- Canonical SMILES
- Cc1ccc(cc1)COc2ccsc2c3[nH]nc(n3)SC
- Standard InChI
- null
- Stored Murcko scaffold
- n1cnc([nH]1)-c2sccc2OCc3ccccc3
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.
- 24818361#49220
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.432 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.403
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 17402975