Molecule card · MolClass #27580
57260192
57260192: 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
- 57260192Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27580
- InChIKey
- Not recorded
- Canonical SMILES
- NC3=C(C(=O)CSc1n[nH]c(n1)c2ccccc2Br)C(=O)NC(=O)N3C4CC4
- Standard InChI
- null
- Stored Murcko scaffold
- n1[nH]c(nc1SC[CH]C=2[CH]N[CH]N(C2)C3CC3)-c4ccccc4
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 159.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 463.31 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.087
- 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 · 57260192