Molecule card · MolClass #51258
17388553
17388553: 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
- 17388553Mitochondrial Fusion · compound_name
- MolClass ID
- 51258
- InChIKey
- HMGSDRPMQHCLAL-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)C(=O)NC(Nc1ccc(cc1)S(=O)(=O)N(C)Cc2ccccc2)=S
- Standard InChI
- InChI=1S/C19H23N3O3S2/c1-14(2)18(23)21-19(26)20-16-9-11-17(12-10-16)27(24,25)22(3)13-15-7-5-4-6-8-15/h4-12,14H,13H2,1-3H3,(H2,20,21,23,26)
- Stored Murcko scaffold
- S(NCc1ccccc1)c2ccccc2
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.
- 5771843#10107
- 5771860#10136
- 5771861#10158
- 5771852#10164
- 1507428#13065
- K783-3251#24860
- CD 10742#80400
- CD 10788#80401
- CD 10792#80914
- CD 10814#80915
- SEW 05722#81346
- CC(C)N(Cc1ccc(cc1)N(C)C)S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl#154168
- COc1ccc(OC)c(c1)S(=O)(=O)NCc1c(F)cccc1Cl#154396
- Fc1ccc(CNS(=O)(=O)c2cccc(c2)C(F)(F)F)c(F)c1#154425
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 405.537 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.072
- 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 · 17388553