Molecule card · MolClass #25601
24823332
24823332: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24823332Antifungal Pump Inhibitors · compound_name24823332Mitochondrial Fusion · compound_name
- MolClass ID
- 25601
- InChIKey
- MABBJPHFTWCQBC-UHFFFAOYSA-N
- Canonical SMILES
- NCCNc1ccc2nnnn2(n1)
- Standard InChI
- InChI=1S/C6H9N7/c7-3-4-8-5-1-2-6-9-11-12-13(6)10-5/h1-2H,3-4,7H2,(H,8,10)
- Stored Murcko scaffold
- n1nc2cccnn2n1
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 179.183 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.32
- 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 · 24823332
Mitochondrial Fusion
Dataset #19 · 24823332