Molecule card · MolClass #42816
17504856
17504856: 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
- 17504856Mitochondrial Fusion · compound_name
- MolClass ID
- 42816
- InChIKey
- JXWKIQVKEOTOPH-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c1ccc(cc1)S(=O)(=O)CC3CSc4nc2ccccc2n34
- Standard InChI
- InChI=1S/C16H13N3O4S2/c20-19(21)11-5-7-13(8-6-11)25(22,23)10-12-9-24-16-17-14-3-1-2-4-15(14)18(12)16/h1-8,12H,9-10H2
- Stored Murcko scaffold
- n1c2SCC(n2c3ccccc13)CSc4ccccc4
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.
- 17409304#42676
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 375.425 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.794
- 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 · 17504856