Molecule card · MolClass #32009
85148506
85148506: 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
- 85148506Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32009
- InChIKey
- QSXGYHXDVCEGOC-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC(=O)C(CO)=C(C1(=O))c3cccc2ccccc23)
- Standard InChI
- InChI=1S/C19H18O3/c1-19(2)10-16(21)15(11-20)17(18(19)22)14-9-5-7-12-6-3-4-8-13(12)14/h3-9,20H,10-11H2,1-2H3
- Stored Murcko scaffold
- c1ccc2c(c1)cccc2C3=C[CH]CC[CH]3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.345 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.749
- 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 · 85148506