Molecule card · MolClass #31413
47196086
47196086: 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
- 47196086Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31413
- InChIKey
- WVZZKYFYWNUMSD-FPNQCRJFSA-N
- Canonical SMILES
- CC(C)C(=CO)C(=NC1CCCCC1)c2ccccc2
- Standard InChI
- InChI=1S/C18H25NO/c1-14(2)17(13-20)18(15-9-5-3-6-10-15)19-16-11-7-4-8-12-16/h3,5-6,9-10,13-14,16,20H,4,7-8,11-12H2,1-2H3/b17-13+,19-18-
- Stored Murcko scaffold
- N(=Cc1ccccc1)C2CCCCC2
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
- 2
- 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
- 32.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.398 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.065
- 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 · 47196086