Molecule card · MolClass #27238
4262307
4262307: 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
- 4262307Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27238
- InChIKey
- CPBZFJDFGZCRBW-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)OC(=O)N1CC2CC(C1)c3ccc(O)nc3(C2)
- Standard InChI
- InChI=1S/C16H22N2O3/c1-16(2,3)21-15(20)18-8-10-6-11(9-18)12-4-5-14(19)17-13(12)7-10/h4-5,10-11H,6-9H2,1-3H3,(H,17,19)
- Stored Murcko scaffold
- n1cccc2c1CC3C[N]CC2C3
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.358 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.446
- 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 · 4262307