Molecule card · MolClass #28461
24819865
24819865: 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
- 24819865Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28461
- InChIKey
- GBZYSFGDZWJCST-OVCLIPMQSA-N
- Canonical SMILES
- COc1ccc(cc1)N=CC2=C(O)C=C(C)OC2(=O)
- Standard InChI
- InChI=1S/C14H13NO4/c1-9-7-13(16)12(14(17)19-9)8-15-10-3-5-11(18-2)6-4-10/h3-8,16H,1-2H3/b15-8+
- Stored Murcko scaffold
- N(=CC=1[CH]OC=CC1)c2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 259.258 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.76
- 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 · 24819865