Molecule card · MolClass #40011
24824399
24824399: 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
- 24824399Mitochondrial Fusion · compound_name
- MolClass ID
- 40011
- InChIKey
- KWTDMROADGOLEY-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)S(=O)(=O)Oc2ccsc2(C(=O)Nc1ccc(cc1)Br)
- Standard InChI
- InChI=1S/C13H13BrN2O4S2/c1-16(2)22(18,19)20-11-7-8-21-12(11)13(17)15-10-5-3-9(14)4-6-10/h3-8H,1-2H3,(H,15,17)
- Stored Murcko scaffold
- s1cccc1[CH]Nc2ccccc2
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.
- 1908509#15740
- 17410998#39801
- 17409698#41077
- 17410110#41079
- 17411477#41710
- SEW 05894#67613
- HTS 01941#80982
- CCOC(=O)c1c(C)c(sc1N)C(=O)Nc1ccccc1#152230
- COc1cc(OC)c(NC(=O)c2sccc2)cc1Cl#152416
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 405.29 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.42
- 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 · 24824399