Molecule card · MolClass #49979
22409857
22409857: 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
- 22409857Mitochondrial Fusion · compound_name
- MolClass ID
- 49979
- InChIKey
- HYRBPEPJMDRFKR-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)N=Nc3ccc(O)cc3
- Standard InChI
- InChI=1S/C19H17N3O3S/c1-14-2-12-19(13-3-14)26(24,25)22-17-6-4-15(5-7-17)20-21-16-8-10-18(23)11-9-16/h2-13,22-23H,1H3
- Stored Murcko scaffold
- N(=Nc1ccc(cc1)NSc2ccccc2)c3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.423 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.864
- 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 · 22409857