Molecule card · MolClass #33391
24790304
24790304: 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
- 24790304Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33391
- InChIKey
- UUXSRAZXEJOSCW-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)c(c(O)n1)C(=O)N4CCCC(CNC(=O)C2(CC2)c3ccc(cc3)Cl)C4
- Standard InChI
- InChI=1S/C24H28ClN3O3/c1-15-12-16(2)27-21(29)20(15)22(30)28-11-3-4-17(14-28)13-26-23(31)24(9-10-24)18-5-7-19(25)8-6-18/h5-8,12,17H,3-4,9-11,13-14H2,1-2H3,(H,26,31)(H,27,29)
- Stored Murcko scaffold
- n1cccc(c1)[CH]N2CCCC(CN[CH]C3(c4ccccc4)CC3)C2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 441.951 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.793
- 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 · 24790304