Molecule card · MolClass #50910
17415089
17415089: 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
- 17415089Mitochondrial Fusion · compound_name
- MolClass ID
- 50910
- InChIKey
- YKWNGKMJKKERJD-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c1ccccc1S(=O)(=O)NCCC2=CCCCC2
- Standard InChI
- InChI=1S/C14H18N2O4S/c17-16(18)13-8-4-5-9-14(13)21(19,20)15-11-10-12-6-2-1-3-7-12/h4-6,8-9,15H,1-3,7,10-11H2
- Stored Murcko scaffold
- S(NCCC1=CCCCC1)c2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.37 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.921
- 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 · 17415089