Molecule card · MolClass #26165
87340758
87340758: 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
- 87340758Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26165
- InChIKey
- UVXUZQYPELYJOD-UHFFFAOYSA-N
- Canonical SMILES
- CCCC(C)C=1OC(=O)C=C(O)C=1(C)
- Standard InChI
- InChI=1S/C11H16O3/c1-4-5-7(2)11-8(3)9(12)6-10(13)14-11/h6-7,12H,4-5H2,1-3H3
- Stored Murcko scaffold
- O1C=CC=C[CH]1
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.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 196.243 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.438
- 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 · 87340758