Molecule card · MolClass #49989
22409593
22409593: 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
- 22409593Mitochondrial Fusion · compound_name
- MolClass ID
- 49989
- InChIKey
- WJMIMXYRGJRXJX-UHFFFAOYSA-N
- Canonical SMILES
- CC(NC(=O)Nc1ccc(c(c1)Cl)Cl)C(c2ccccc2)N3CCOCC3
- Standard InChI
- InChI=1S/C20H23Cl2N3O2/c1-14(23-20(26)24-16-7-8-17(21)18(22)13-16)19(15-5-3-2-4-6-15)25-9-11-27-12-10-25/h2-8,13-14,19H,9-12H2,1H3,(H2,23,24,26)
- Stored Murcko scaffold
- O1CCN(CC1)C(c2ccccc2)CN[CH]Nc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 408.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.886
- 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 · 22409593