Molecule card · MolClass #42590
22408980
22408980: 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
- 22408980Mitochondrial Fusion · compound_name
- MolClass ID
- 42590
- InChIKey
- BPOCSYUQHOUARZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COC(=O)c1ncc(c(c1Cl)Cl)Cl)c2ccc(Cl)s2
- Standard InChI
- InChI=1S/C12H5Cl4NO3S/c13-5-3-17-11(10(16)9(5)15)12(19)20-4-6(18)7-1-2-8(14)21-7/h1-3H,4H2
- Stored Murcko scaffold
- n1ccccc1[CH]OC[CH]c2sccc2
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.
- 22406744#47809
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 385.051 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.331
- 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 · 22408980