Molecule card · MolClass #31530
24804216
24804216: 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
- 24804216Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31530
- InChIKey
- ZEKYUNSJZVNFLX-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CNCC1OCc2ccccc2(CO1)
- Standard InChI
- InChI=1S/C14H21NO2/c1-11(2)7-15-8-14-16-9-12-5-3-4-6-13(12)10-17-14/h3-6,11,14-15H,7-10H2,1-2H3
- Stored Murcko scaffold
- O1COCc2ccccc2C1
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.
- 17510388#45884
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 30.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 235.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.094
- 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 · 24804216