Molecule card · MolClass #48118
24800651
24800651: 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
- 24800651Mitochondrial Fusion · compound_name
- MolClass ID
- 48118
- InChIKey
- BKCKUQNTMCRCKM-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c3nc1ccc(cn1c3(CNCCn2ccnc2))Cl)N4CCCCCCC4
- Standard InChI
- InChI=1S/C21H27ClN6O/c22-17-6-7-19-25-20(21(29)27-10-4-2-1-3-5-11-27)18(28(19)15-17)14-23-8-12-26-13-9-24-16-26/h6-7,9,13,15-16,23H,1-5,8,10-12,14H2
- Stored Murcko scaffold
- n1ccn(c1)CCNCc2c(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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 414.932 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.55
- 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 · 24800651