Molecule card · MolClass #29436
14731588
14731588: 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
- 14731588Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29436
- InChIKey
- KGBNPUJGRLUWIP-CLFYSBASSA-N
- Canonical SMILES
- CC1CC(=NO)C(C)CN1
- Standard InChI
- InChI=1S/C7H14N2O/c1-5-4-8-6(2)3-7(5)9-10/h5-6,8,10H,3-4H2,1-2H3/b9-7-
- Stored Murcko scaffold
- [CH]1CCNCC1
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 142.199 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.245
- 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 · 14731588