Molecule card · MolClass #47782
24783844
24783844: 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
- 24783844Mitochondrial Fusion · compound_name
- MolClass ID
- 47782
- InChIKey
- UADORCBFLTVTFG-UHFFFAOYSA-N
- Canonical SMILES
- Cn1cnnc1Sc2ccc(cc2[N+](=O)[O-])S(C)(=O)=O
- Standard InChI
- InChI=1S/C10H10N4O4S2/c1-13-6-11-12-10(13)19-9-4-3-7(20(2,17)18)5-8(9)14(15)16/h3-6H,1-2H3
- Stored Murcko scaffold
- n1nc(Sc2ccccc2)[nH]c1
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.
- 24781750#45625
- RH 01407#81171
- [O-][N+](=O)c1cc(ccc1Sc1nnc(n1C)C(F)(F)F)C(F)(F)F#154762
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 141.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.343 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.971
- 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 · 24783844