Molecule card · MolClass #27329
49647985
49647985: 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
- 49647985Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27329
- InChIKey
- MKCPNIZFFHUWDQ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(c(c1)OC)N2C=CC(=O)C(=N2)C(=O)O
- Standard InChI
- InChI=1S/C13H12N2O5/c1-19-8-3-4-9(11(7-8)20-2)15-6-5-10(16)12(14-15)13(17)18/h3-7H,1-2H3,(H,17,18)
- Stored Murcko scaffold
- N1=C[CH]C=CN1c2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.245 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.569
- 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 · 49647985