Molecule card · MolClass #47809
22406744
22406744: 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
- 22406744Mitochondrial Fusion · compound_name
- MolClass ID
- 47809
- InChIKey
- CRTCMCPSNZPLRS-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COC(=O)c1nc(ccc1Cl)Cl)c2ccc(Cl)s2
- Standard InChI
- InChI=1S/C12H6Cl3NO3S/c13-6-1-3-9(14)16-11(6)12(18)19-5-7(17)8-2-4-10(15)20-8/h1-4H,5H2
- 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.
- 22408980#42590
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
- 350.606 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.798
- 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 · 22406744