Molecule card · MolClass #47680
24800037
24800037: 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
- 24800037Mitochondrial Fusion · compound_name
- MolClass ID
- 47680
- InChIKey
- FMBPQRZSJBQFTJ-UHFFFAOYSA-N
- Canonical SMILES
- CC(NCc2c(nc1ccc(cn12)Cl)C(=O)N3CCCCCCC3)c4cn(C)nc4(C)
- Standard InChI
- InChI=1S/C23H31ClN6O/c1-16(19-15-28(3)27-17(19)2)25-13-20-22(26-21-10-9-18(24)14-30(20)21)23(31)29-11-7-5-4-6-8-12-29/h9-10,14-16,25H,4-8,11-13H2,1-3H3
- Stored Murcko scaffold
- n1cc(c[nH]1)CNCc2c(nc3ccccn32)[CH]N4CCCCCCC4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 442.986 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.441
- 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 · 24800037