Molecule card · MolClass #25867
85149109
85149109: 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
- 85149109Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25867
- InChIKey
- QWQSMEDUZQDVLA-KPHNHPKPSA-N
- Canonical SMILES
- CC3CCC4C(=C)C(=O)OC24(C3(CCC1(C)(OC12)))
- Standard InChI
- InChI=1S/C15H20O3/c1-8-4-5-11-9(2)12(16)17-15(11)10(8)6-7-14(3)13(15)18-14/h8,10-11,13H,2,4-7H2,1,3H3/t8-,10+,11+,13-,14-,15-/m1/s1
- Stored Murcko scaffold
- O1[CH][CH]C2CCCC3CCC4OC4C123
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 248.318 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.647
- 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 · 85149109