Molecule card · MolClass #26046
7971223
7971223: 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
- 7971223Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26046
- InChIKey
- Not recorded
- Canonical SMILES
- Cc1cccc(c1)CSc3[nH]cnc2ncnc23
- Standard InChI
- null
- Stored Murcko scaffold
- n1cnc2-c1nc[nH]c2SCc3ccccc3
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.
- 24797121#49505
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 79.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 256.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.18
- 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 · 7971223