Molecule card · MolClass #49253
24815857
24815857: 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
- 24815857Mitochondrial Fusion · compound_name
- MolClass ID
- 49253
- InChIKey
- AKKBBBALMHJWAE-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c3csc(Nc2ccccc2)n3
- Standard InChI
- InChI=1S/C16H14N2OS/c1-19-14-9-7-12(8-10-14)15-11-20-16(18-15)17-13-5-3-2-4-6-13/h2-11H,1H3,(H,17,18)
- Stored Murcko scaffold
- n1c(scc1-c2ccccc2)Nc3ccccc3
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
- 2
- 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
- 62.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.362 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.985
- 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 · 24815857