Molecule card · MolClass #42347
22406954
22406954: 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
- 22406954Mitochondrial Fusion · compound_name
- MolClass ID
- 42347
- InChIKey
- PYELIQBZMGWZSJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C2CCCC(=O)C2(=NNc1c(cc(cc1Cl)Cl)Cl)
- Standard InChI
- InChI=1S/C12H9Cl3N2O2/c13-6-4-7(14)11(8(15)5-6)16-17-12-9(18)2-1-3-10(12)19/h4-5,16H,1-3H2
- Stored Murcko scaffold
- N(Nc1ccccc1)=C2[CH]CCC[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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.571 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.747
- 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 · 22406954