Molecule card · MolClass #46976
3716889
3716889: 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
- 3716889Mitochondrial Fusion · compound_name
- MolClass ID
- 46976
- InChIKey
- NOODYJSWXKATKD-UHFFFAOYSA-N
- Canonical SMILES
- C=CCOc1ccc2c(c1)c(cn2(COC))S(=O)(=O)c3ccc(C)cc3
- Standard InChI
- InChI=1S/C20H21NO4S/c1-4-11-25-16-7-10-19-18(12-16)20(13-21(19)14-24-3)26(22,23)17-8-5-15(2)6-9-17/h4-10,12-13H,1,11,14H2,2-3H3
- Stored Murcko scaffold
- S(c1ccccc1)c2c[nH]c3ccccc23
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
- 3
- 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
- 65.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.452 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.322
- 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 · 3716889