Molecule card · MolClass #42539
24813238
24813238: 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
- 24813238Mitochondrial Fusion · compound_name
- MolClass ID
- 42539
- InChIKey
- NJDLIXJAIFHRRR-UHFFFAOYSA-N
- Canonical SMILES
- CC(CS(=O)(=O)c1ccccc1[N+](=O)[O-])N2CCOCC2
- Standard InChI
- InChI=1S/C13H18N2O5S/c1-11(14-6-8-20-9-7-14)10-21(18,19)13-5-3-2-4-12(13)15(16)17/h2-5,11H,6-10H2,1H3
- Stored Murcko scaffold
- O1CCN(CC1)CCSc2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.359 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.283
- 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 · 24813238