Molecule card · MolClass #32054
26730706
26730706: 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
- 26730706Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32054
- InChIKey
- BZWWYZGKVNJUHN-UHFFFAOYSA-N
- Canonical SMILES
- CC1=CC(=O)OC(=C1)C(=O)O
- Standard InChI
- InChI=1S/C7H6O4/c1-4-2-5(7(9)10)11-6(8)3-4/h2-3H,1H3,(H,9,10)
- 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
- 4
- 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
- 63.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 154.12 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.438
- 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 · 26730706