Molecule card · MolClass #26178
89854514
89854514: 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
- 89854514Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26178
- InChIKey
- CGKUNBMKMJIMRW-SFYZADRCSA-N
- Canonical SMILES
- OCC1CCCCC2COC(=O)N2(O1)
- Standard InChI
- InChI=1S/C9H15NO4/c11-5-8-4-2-1-3-7-6-13-9(12)10(7)14-8/h7-8,11H,1-6H2/t7-,8+/m1/s1
- Stored Murcko scaffold
- O1[CH]N2OCCCCCC2C1
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
- 3
- 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
- 59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 201.22 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.309
- 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 · 89854514