Molecule card · MolClass #32299
46501084
46501084: 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
- 46501084Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32299
- InChIKey
- JSUOWTFBDRENBM-YVEFUNNKSA-N
- Canonical SMILES
- CCc2ccc3OC1(CCCC(C)C1)CC(=O)c3(c2)
- Standard InChI
- InChI=1S/C17H22O2/c1-3-13-6-7-16-14(9-13)15(18)11-17(19-16)8-4-5-12(2)10-17/h6-7,9,12H,3-5,8,10-11H2,1-2H3/t12-,17+/m0/s1
- Stored Murcko scaffold
- O1c2ccccc2[CH]CC13CCCCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 26.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 258.356 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.665
- 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 · 46501084