Molecule card · MolClass #31353
14731034
14731034: 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
- 14731034Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31353
- InChIKey
- PFJFHUNWZFIBTH-UHFFFAOYSA-N
- Canonical SMILES
- CC3(C)(C(=O)OC(c1ccccc1)C2(CCCC2)C3(=O))
- Standard InChI
- InChI=1S/C17H20O3/c1-16(2)14(18)17(10-6-7-11-17)13(20-15(16)19)12-8-4-3-5-9-12/h3-5,8-9,13H,6-7,10-11H2,1-2H3
- Stored Murcko scaffold
- O1[CH]C[CH]C2(CCCC2)C1c3ccccc3
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
- 3
- 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
- 43.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.34 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.356
- 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 · 14731034