Molecule card · MolClass #49882
22414912
22414912: 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
- 22414912Mitochondrial Fusion · compound_name
- MolClass ID
- 49882
- InChIKey
- DWRSNQWISRGPGY-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C(=O)N(c2ccc(cc2)OC)S(=O)(=O)c3cccs3
- Standard InChI
- InChI=1S/C19H17NO5S2/c1-24-16-9-5-14(6-10-16)19(21)20(15-7-11-17(25-2)12-8-15)27(22,23)18-4-3-13-26-18/h3-13H,1-2H3
- Stored Murcko scaffold
- s1cccc1SN([CH]c2ccccc2)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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 403.475 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.074
- 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 · 22414912