Molecule card · MolClass #28142
57263248
57263248: 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
- 57263248Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28142
- InChIKey
- Not recorded
- Canonical SMILES
- Cc2c(cnc(NC(=O)CSc1n[nH]c(N)n1)c2Cl)Cl
- Standard InChI
- null
- Stored Murcko scaffold
- n1ccccc1N[CH]CSc2nc[nH]n2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 134.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.198 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.095
- 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 · 57263248