Molecule card · MolClass #38285
4244408
4244408: 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
- 4244408Mitochondrial Fusion · compound_name
- MolClass ID
- 38285
- InChIKey
- KEDMKBJCEYILDJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C2NC(=O)N(CCOc1ccc(cc1)Cl)C=C2Br
- Standard InChI
- InChI=1S/C12H10BrClN2O3/c13-10-7-16(12(18)15-11(10)17)5-6-19-9-3-1-8(14)2-4-9/h1-4,7H,5-6H2,(H,15,17,18)
- Stored Murcko scaffold
- O(c1ccccc1)CCN2C=C[CH]N[CH]2
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.
- 14732755#38313
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.576 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.369
- 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 · 4244408