Molecule card · MolClass #42570
17402285
17402285: 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
- 17402285Mitochondrial Fusion · compound_name
- MolClass ID
- 42570
- InChIKey
- YABOHMUULLUAGT-UHFFFAOYSA-N
- Canonical SMILES
- O=S2(=O)(C=C(Nc1ccccc12)SCc3cccc(c3)Cl)
- Standard InChI
- InChI=1S/C15H12ClNO2S2/c16-12-5-3-4-11(8-12)9-20-15-10-21(18,19)14-7-2-1-6-13(14)17-15/h1-8,10,17H,9H2
- Stored Murcko scaffold
- S1C=C(SCc2ccccc2)Nc3ccccc13
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.847 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.358
- 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 · 17402285