Molecule card · MolClass #51007
17412858
17412858: 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
- 17412858Mitochondrial Fusion · compound_name
- MolClass ID
- 51007
- InChIKey
- KJJMOJNJEQUMCV-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(NCCSCc1ccc(cc1Cl)Cl)c2ccc3OCCOc3(c2)
- Standard InChI
- InChI=1S/C17H17Cl2NO4S2/c18-13-2-1-12(15(19)9-13)11-25-8-5-20-26(21,22)14-3-4-16-17(10-14)24-7-6-23-16/h1-4,9-10,20H,5-8,11H2
- Stored Murcko scaffold
- O1c2ccc(SNCCSCc3ccccc3)cc2OCC1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 434.36 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.948
- 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 · 17412858