Molecule card · MolClass #32622
24819916
24819916: 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
- 24819916Antifungal Pump Inhibitors · compound_name24819916Mitochondrial Fusion · compound_name
- MolClass ID
- 32622
- InChIKey
- ICJYIVZXMUSLDI-UHFFFAOYSA-N
- Canonical SMILES
- CNc2c(cnn2(c1ccccn1))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C9H9N5O2/c1-10-9-7(14(15)16)6-12-13(9)8-4-2-3-5-11-8/h2-6,10H,1H3
- Stored Murcko scaffold
- n1ccccc1-n2nccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 219.2 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.852
- 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 · 24819916
Mitochondrial Fusion
Dataset #19 · 24819916