Molecule card · MolClass #28145
14724211
14724211: 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
- 14724211Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28145
- InChIKey
- FKDBVORLBRZYEB-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C=O)c2OC4(C=Cc2(c1))(Oc3ccccc3C(=O)N4(C))
- Standard InChI
- InChI=1S/C19H15NO4/c1-12-9-13-7-8-19(24-17(13)14(10-12)11-21)20(2)18(22)15-5-3-4-6-16(15)23-19/h3-11H,1-2H3
- Stored Murcko scaffold
- [N]1[CH]c2ccccc2OC13Oc4ccccc4C=C3
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
- 55.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.327 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.488
- 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 · 14724211