Molecule card · MolClass #52321
863453
863453: 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
- 863453Mitochondrial Fusion · compound_name
- MolClass ID
- 52321
- InChIKey
- Not recorded
- Canonical SMILES
- CCN(CC(=O)Nc1c2cc(ccc2([nH]c1(C(=O)OC)))Cl)c3ccc4OCOc4(c3)
- Standard InChI
- null
- Stored Murcko scaffold
- O1c2ccc(cc2OC1)NC[CH]Nc3c[nH]c4ccccc43
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 429.854 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.359
- 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 · 863453