Molecule card · MolClass #30466
14731512
14731512: 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
- 14731512Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30466
- InChIKey
- NSRBNLPONXTVQG-KPKJPENVSA-M
- Canonical SMILES
- CC2(C)(C1(C)(CCC2(CC1(=NO))(C(=O)[O-])))
- Standard InChI
- InChI=1S/C11H17NO3/c1-9(2)10(3)4-5-11(9,8(13)14)6-7(10)12-15/h15H,4-6H2,1-3H3,(H,13,14)/p-1/b12-7+
- Stored Murcko scaffold
- [CH]1CC2CCC1C2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 210.25 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.634
- 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 · 14731512