Molecule card · MolClass #49931
22412455
22412455: 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
- 22412455Mitochondrial Fusion · compound_name
- MolClass ID
- 49931
- InChIKey
- BIJCRLFOUUJECO-UHFFFAOYSA-N
- Canonical SMILES
- CC3CC(=Nc1ccccc1N3(Cc2ccccc2))S
- Standard InChI
- InChI=1S/C17H18N2S/c1-13-11-17(20)18-15-9-5-6-10-16(15)19(13)12-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H,18,20)
- Stored Murcko scaffold
- N1=CCCN(c2ccccc12)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.
- 22412037#49924
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.114
- 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 · 22412455