Molecule card · MolClass #43719
4261896
4261896: 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
- 4261896Mitochondrial Fusion · compound_name
- MolClass ID
- 43719
- InChIKey
- XFITWDOAJINQNY-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C=1CC(=O)N(C=1(C))c2cccc(c2)Cl
- Standard InChI
- InChI=1S/C13H12ClNO3/c1-8-11(13(17)18-2)7-12(16)15(8)10-5-3-4-9(14)6-10/h3-6H,7H2,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)N2C=CC[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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 265.693 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.884
- 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 · 4261896