Molecule card · MolClass #32537
24829893
24829893: 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
- 24829893Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32537
- InChIKey
- ZNXRVKNVTBJWON-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCc2nc3ccccc3(c(C)c2(C1))
- Standard InChI
- InChI=1S/C15H17N/c1-10-7-8-15-13(9-10)11(2)12-5-3-4-6-14(12)16-15/h3-6,10H,7-9H2,1-2H3
- Stored Murcko scaffold
- n1c2ccccc2cc3c1CCCC3
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.
- LOPAC 00564#89
- LOPAC 00947#526
- 3198-41-2#2594
- 92280-01-8#2990
- 24826466#49065
- 859964#52379
- Cl.Nc1c2CCCCc2nc2ccccc12#153850
- Nc1c2ccccc2nc2CCCC(O)c12.OC(=O)C=CC(O)=O#153962
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 12.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 211.303 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.988
- 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 · 24829893