Molecule card · MolClass #44991
22410780
22410780: 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
- 22410780Mitochondrial Fusion · compound_name
- MolClass ID
- 44991
- InChIKey
- RTAVGXLOBDXKDJ-UHFFFAOYSA-N
- Canonical SMILES
- COc4ccccc4(NC(c1cccnc1)c3ccc2cccnc2c3(O))
- Standard InChI
- InChI=1S/C22H19N3O2/c1-27-19-9-3-2-8-18(19)25-20(16-7-4-12-23-14-16)17-11-10-15-6-5-13-24-21(15)22(17)26/h2-14,20,25-26H,1H3
- Stored Murcko scaffold
- n1cccc(c1)C(Nc2ccccc2)c3ccc4cccnc4c3
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.
- 24835502#46118
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.406 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.313
- 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 · 22410780