Molecule card · MolClass #25667
856445
856445: 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
- 856445Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25667
- InChIKey
- NLSOOCAKGQUMNE-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc2nnc(n2(n1))Cl
- Standard InChI
- InChI=1S/C6H5ClN4/c1-4-2-3-5-8-9-6(7)11(5)10-4/h2-3H,1H3
- Stored Murcko scaffold
- n1nc2cccnn2c1
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 168.584 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.892
- 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 · 856445