Molecule card · MolClass #46529
22409903
22409903: 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
- 22409903Mitochondrial Fusion · compound_name
- MolClass ID
- 46529
- InChIKey
- KOTRBTHIJPIPTJ-UHFFFAOYSA-N
- Canonical SMILES
- Cc4nn(c1ccccc1)c5NC(=O)N(c2ccccc2)C(c3ccc(cc3)Cl)c45
- Standard InChI
- InChI=1S/C24H19ClN4O/c1-16-21-22(17-12-14-18(25)15-13-17)28(19-8-4-2-5-9-19)24(30)26-23(21)29(27-16)20-10-6-3-7-11-20/h2-15,22H,1H3,(H,26,30)
- Stored Murcko scaffold
- n1cc2c(N[CH]N(c3ccccc3)C2c4ccccc4)n1-c5ccccc5
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.
- 22406270#44848
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
- 50.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 414.888 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.519
- 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 · 22409903