Molecule card · MolClass #27368
24781506
24781506: 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
- 24781506Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27368
- InChIKey
- Not recorded
- Canonical SMILES
- Cc3cc4nc(CN(C)Cc2c(nc1ccc(cn12)Cl)C(=O)N(C)C)[nH]c4(cc3(C))
- Standard InChI
- null
- Stored Murcko scaffold
- n1cc(n2ccccc12)CNCc3nc4ccccc4[nH]3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 424.927 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.831
- 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 · 24781506