Molecule card · MolClass #52239
3716494
3716494: 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
- 3716494Mitochondrial Fusion · compound_name
- MolClass ID
- 52239
- InChIKey
- SJCMXDBERDEFQU-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1Cl)NC(=O)CNc2cccc(C#N)c2
- Standard InChI
- InChI=1S/C16H14ClN3O2/c1-22-15-6-5-13(8-14(15)17)20-16(21)10-19-12-4-2-3-11(7-12)9-18/h2-8,19H,10H2,1H3,(H,20,21)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]CNc2ccccc2
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.
- 22416882#34788
- 17516697#34952
- 22410334#49964
- 7977407#51945
- COc1ccc(Cl)cc1NC(=O)CN(c1c(C)cccc1C)S(C)(=O)=O#152341
- Cc1cccc(C)c1N(CC(=O)Nc1cccc(Br)c1)S(C)(=O)=O#152351
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.755 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.666
- 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 · 3716494