Molecule card · MolClass #27173
3716069
3716069: 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
- 3716069Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27173
- InChIKey
- PYPPQKIUYYGXCH-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC(=O)NC=C(C1)c2ccccc2)
- Standard InChI
- InChI=1S/C14H17NO/c1-14(2)8-12(10-15-13(16)9-14)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,15,16)
- Stored Murcko scaffold
- c1ccc(cc1)C2=CN[CH]CCC2
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 215.291 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.963
- 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 · 3716069