Molecule card · MolClass #49119
24823548
24823548: 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
- 24823548Mitochondrial Fusion · compound_name
- MolClass ID
- 49119
- InChIKey
- KXSZSABXZNPBQV-IZZDOVSWSA-N
- Canonical SMILES
- COc3cc(C=C(C#N)c2nc1ccccc1s2)cc(c3(O))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C17H11N3O4S/c1-24-14-8-10(7-13(16(14)21)20(22)23)6-11(9-18)17-19-12-4-2-3-5-15(12)25-17/h2-8,21H,1H3/b11-6+
- Stored Murcko scaffold
- n1c(sc2ccccc12)C=Cc3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 137.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 353.354 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.408
- 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 · 24823548