Molecule card · MolClass #42032
22413679
22413679: 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
- 22413679Mitochondrial Fusion · compound_name
- MolClass ID
- 42032
- InChIKey
- Not recorded
- Canonical SMILES
- Nc1n[nH]c(n1)Sc2ccc(cn2)C(F)(F)F
- Standard InChI
- null
- Stored Murcko scaffold
- n1cnc(Sc2ncccc2)[nH]1
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
- 4
- 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
- 105.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 261.228 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.568
- 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.
Mitochondrial Fusion
Dataset #19 · 22413679