Molecule card · MolClass #46013
17411057
17411057: 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
- 17411057Mitochondrial Fusion · compound_name
- MolClass ID
- 46013
- InChIKey
- DEJOZQLLNRVNSV-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc1cc(c(N)nc1(O))S(=O)(=O)c2ccccc2
- Standard InChI
- InChI=1S/C12H9N3O3S/c13-7-8-6-10(11(14)15-12(8)16)19(17,18)9-4-2-1-3-5-9/h1-6H,(H3,14,15,16)
- Stored Murcko scaffold
- n1cccc(Sc2ccccc2)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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 125.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 275.285 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.558
- 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 · 17411057