Molecule card · MolClass #26152
49679463
49679463: 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
- 49679463Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26152
- InChIKey
- SKAUVSJLWIQLBR-NYYWCZLTSA-N
- Canonical SMILES
- Oc2ccc(C=Nn1cncn1)cc2(O)
- Standard InChI
- InChI=1S/C9H8N4O2/c14-8-2-1-7(3-9(8)15)4-11-13-6-10-5-12-13/h1-6,14-15H/b11-4+
- Stored Murcko scaffold
- n1cnn(N=Cc2ccccc2)c1
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.
- 4246344#39918
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 204.186 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.604
- 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 · 49679463