Molecule card · MolClass #39639
24834862
24834862: 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
- 24834862Mitochondrial Fusion · compound_name
- MolClass ID
- 39639
- InChIKey
- SMPGUHPUSPHKGC-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)C(c1ccccc1)Sc2ccncn2
- Standard InChI
- InChI=1S/C12H10N2O2S/c15-12(16)11(9-4-2-1-3-5-9)17-10-6-7-13-8-14-10/h1-8,11H,(H,15,16)
- Stored Murcko scaffold
- n1cnc(SCc2ccccc2)cc1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 246.287 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.167
- 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 · 24834862