Molecule card · MolClass #42712
4256224
4256224: 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
- 4256224Mitochondrial Fusion · compound_name
- MolClass ID
- 42712
- InChIKey
- Not recorded
- Canonical SMILES
- c1cc(ccc1OCc2cc3OCOc3(cc2Br))c4nn[nH]n4
- Standard InChI
- null
- Stored Murcko scaffold
- n1nc(n[nH]1)-c2ccc(OCc3ccc4OCOc4c3)cc2
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.
- 4256224#29542
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 375.177 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.385
- 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 · 4256224