Molecule card · MolClass #37887
24804789
24804789: 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
- 24804789Mitochondrial Fusion · compound_name
- MolClass ID
- 37887
- InChIKey
- BDUFBTGQWFRIIG-UHFFFAOYSA-N
- Canonical SMILES
- C=CS(=O)(=O)c1c(c(c(Cl)s1)N2CCOCC2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C10H11ClN2O5S2/c1-2-20(16,17)10-8(13(14)15)7(9(11)19-10)12-3-5-18-6-4-12/h2H,1,3-6H2
- Stored Murcko scaffold
- O1CCN(c2cscc2)CC1
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.
- 24795336#38303
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 126.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.79 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.681
- 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 · 24804789