Molecule card · MolClass #46823
3717256
3717256: 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
- 3717256Mitochondrial Fusion · compound_name
- MolClass ID
- 46823
- InChIKey
- SMWZKVFNEWRDME-UHFFFAOYSA-N
- Canonical SMILES
- O=C2N=C1CCCCCN1c3cc(c(cc23)S(=O)(=O)N4CCOCC4)Cl
- Standard InChI
- InChI=1S/C17H20ClN3O4S/c18-13-11-14-12(17(22)19-16-4-2-1-3-5-21(14)16)10-15(13)26(23,24)20-6-8-25-9-7-20/h10-11H,1-9H2
- Stored Murcko scaffold
- N=1[CH]c2cc(SN3CCOCC3)ccc2N4C1CCCCC4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 397.878 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.235
- 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 · 3717256