Molecule card · MolClass #45772
17432629
17432629: 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
- 17432629Mitochondrial Fusion · compound_name
- MolClass ID
- 45772
- InChIKey
- GWDIYKVTXUNCMX-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c1ccccc1S(=O)(=O)n3nnc2ccccc23
- Standard InChI
- InChI=1S/C12H8N4O4S/c17-16(18)11-7-3-4-8-12(11)21(19,20)15-10-6-2-1-5-9(10)13-14-15/h1-8H
- Stored Murcko scaffold
- n1nn(Sc2ccccc2)c3ccccc13
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.283 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.943
- 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 · 17432629