Molecule card · MolClass #51230
17387092
17387092: 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
- 17387092Mitochondrial Fusion · compound_name
- MolClass ID
- 51230
- InChIKey
- BPSIHESMRAEMQU-RFTYBOQRSA-N
- Canonical SMILES
- CN4C3CCC4(C(=Cc1ccccc1Cl)C(=O)C3(=Cc2ccccc2Cl))
- Standard InChI
- InChI=1S/C22H19Cl2NO/c1-25-20-10-11-21(25)17(13-15-7-3-5-9-19(15)24)22(26)16(20)12-14-6-2-4-8-18(14)23/h2-9,12-13,20-21H,10-11H2,1H3/b16-12-,17-13+
- Stored Murcko scaffold
- c1ccc(cc1)C=C2[CH]C(=Cc3ccccc3)C4NC2CC4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 20.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.299 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.425
- 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 · 17387092