Molecule card · MolClass #52408
858409
858409: 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
- 858409Mitochondrial Fusion · compound_name
- MolClass ID
- 52408
- InChIKey
- Not recorded
- Canonical SMILES
- COc1cccc(c1)N2CCN(CC2(C))c4[nH]cnc3c5ccccc5(nc34)
- Standard InChI
- null
- Stored Murcko scaffold
- n1c[nH]c(c-2nc3ccccc3c12)N4CCN(c5ccccc5)CC4
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.
- 858637#52394
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 57.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.452 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.355
- 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 · 858409