Molecule card · MolClass #37178
24800391
24800391: 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
- 24800391Mitochondrial Fusion · compound_name
- MolClass ID
- 37178
- InChIKey
- BVCOVKYEEMXCCY-BUKVSMQUSA-N
- Canonical SMILES
- O=C5N(Cc1cccc(c1)Cl)CC4CC(c2ccc3nonc3(c2))N6CCCC456
- Standard InChI
- InChI=1S/C22H21ClN4O2/c23-17-4-1-3-14(9-17)12-26-13-16-11-20(27-8-2-7-22(16,27)21(26)28)15-5-6-18-19(10-15)25-29-24-18/h1,3-6,9-10,16,20H,2,7-8,11-13H2/t16-,20-,22-/m0/s1
- Stored Murcko scaffold
- n1onc2cc(ccc12)C3N4CCCC54[CH]N(Cc6ccccc6)CC5C3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 408.882 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.638
- 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 · 24800391