Molecule card · MolClass #50939
17413823
17413823: 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
- 17413823Mitochondrial Fusion · compound_name
- MolClass ID
- 50939
- InChIKey
- NBLRBAAUKAQSMU-UHFFFAOYSA-N
- Canonical SMILES
- Cc3ccccc3(NS(=O)(=O)c1ccc(cc1)NC(=O)CSCc2ccc(cc2)Br)
- Standard InChI
- InChI=1S/C22H21BrN2O3S2/c1-16-4-2-3-5-21(16)25-30(27,28)20-12-10-19(11-13-20)24-22(26)15-29-14-17-6-8-18(23)9-7-17/h2-13,25H,14-15H2,1H3,(H,24,26)
- Stored Murcko scaffold
- S(Nc1ccccc1)c2ccc(cc2)N[CH]CSCc3ccccc3
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
- 5
- 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
- 108.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 505.45 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.946
- 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 · 17413823