Molecule card · MolClass #32690
857991
857991: 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
- 857991Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32690
- InChIKey
- CWKCLQGCHCIWCO-UHFFFAOYSA-N
- Canonical SMILES
- Oc3nc1cnccc1n3(c2ccccc2)
- Standard InChI
- InChI=1S/C12H9N3O/c16-12-14-10-8-13-7-6-11(10)15(12)9-4-2-1-3-5-9/h1-8H,(H,14,16)
- Stored Murcko scaffold
- n1ccc2c(ncn2-c3ccccc3)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.
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 211.22 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.021
- 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 · 857991