Molecule card · MolClass #49959
22411226
22411226: 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
- 22411226Mitochondrial Fusion · compound_name
- MolClass ID
- 49959
- InChIKey
- CDAUPPSBFIGVNB-UHFFFAOYSA-N
- Canonical SMILES
- Cc3ccc(NS(=O)(=O)c1ccc(C)c(c1)NC(=O)COc2ccccc2)c(C)c3
- Standard InChI
- InChI=1S/C23H24N2O4S/c1-16-9-12-21(18(3)13-16)25-30(27,28)20-11-10-17(2)22(14-20)24-23(26)15-29-19-7-5-4-6-8-19/h4-14,25H,15H2,1-3H3,(H,24,26)
- Stored Murcko scaffold
- O(c1ccccc1)C[CH]Nc2cccc(SNc3ccccc3)c2
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 424.515 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.257
- 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 · 22411226