Molecule card · MolClass #27710
24798389
24798389: 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
- 24798389Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27710
- InChIKey
- NCULOWVFXIKVLA-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)c3cc(CN2CCN(C1CCN(CC1)C(C)C)C(CCO)C2)cs3
- Standard InChI
- InChI=1S/C21H35N3O2S/c1-16(2)23-7-4-19(5-8-23)24-10-9-22(14-20(24)6-11-25)13-18-12-21(17(3)26)27-15-18/h12,15-16,19-20,25H,4-11,13-14H2,1-3H3
- Stored Murcko scaffold
- s1ccc(c1)CN2CCN(CC2)C3CCNCC3
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 393.588 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.275
- 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 · 24798389