Molecule card · MolClass #51744
14730211
14730211: 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
- 14730211Mitochondrial Fusion · compound_name
- MolClass ID
- 51744
- InChIKey
- CJNXEPPAURGNDB-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)c2ccc(C#N)c(n2)OC(=O)c3c(cccc3Cl)Cl
- Standard InChI
- InChI=1S/C20H12Cl2N2O3/c1-26-14-5-2-4-12(10-14)17-9-8-13(11-23)19(24-17)27-20(25)18-15(21)6-3-7-16(18)22/h2-10H,1H3
- Stored Murcko scaffold
- n1c(O[CH]c2ccccc2)cccc1-c3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 399.228 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.911
- 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 · 14730211