Molecule card · MolClass #30975
859660
859660: 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
- 859660Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30975
- InChIKey
- QQHSJAXVSGPZGA-YRNVUSSQSA-N
- Canonical SMILES
- Cc2nnc(C)n2(N=Cc1cccn1(C))
- Standard InChI
- InChI=1S/C10H13N5/c1-8-12-13-9(2)15(8)11-7-10-5-4-6-14(10)3/h4-7H,1-3H3/b11-7+
- Stored Murcko scaffold
- n1ncn(N=Cc2ccc[nH]2)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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 203.244 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.563
- 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 · 859660