Molecule card · MolClass #49122
24823542
24823542: 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
- 24823542Mitochondrial Fusion · compound_name
- MolClass ID
- 49122
- InChIKey
- CKIOJDUWQFQBBL-XQNSMLJCSA-N
- Canonical SMILES
- Oc4ccc(C=NNc1nc(nc(n1)N2CCCCCC2)N3CCCCCC3)c(O)c4
- Standard InChI
- InChI=1S/C22H31N7O2/c30-18-10-9-17(19(31)15-18)16-23-27-20-24-21(28-11-5-1-2-6-12-28)26-22(25-20)29-13-7-3-4-8-14-29/h9-10,15-16,30-31H,1-8,11-14H2,(H,24,25,26,27)/b23-16+
- Stored Murcko scaffold
- N(=Cc1ccccc1)Nc2nc(nc(n2)N3CCCCCC3)N4CCCCCC4
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 425.528 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.692
- 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 · 24823542