Molecule card · MolClass #52232
3716898
3716898: 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
- 3716898Mitochondrial Fusion · compound_name
- MolClass ID
- 52232
- InChIKey
- AWTSBIQBPVMWIT-UHFFFAOYSA-N
- Canonical SMILES
- CCOc2ccccc2(OCC(=O)Nc1ccc(cc1)S(=O)(=O)N(C)C)
- Standard InChI
- InChI=1S/C18H22N2O5S/c1-4-24-16-7-5-6-8-17(16)25-13-18(21)19-14-9-11-15(12-10-14)26(22,23)20(2)3/h5-12H,4,13H2,1-3H3,(H,19,21)
- Stored Murcko scaffold
- O(c1ccccc1)C[CH]Nc2ccccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.444 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.833
- 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 · 3716898