Molecule card · MolClass #38317
4246296
4246296: 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
- 4246296Mitochondrial Fusion · compound_name
- MolClass ID
- 38317
- InChIKey
- IPRSOGPPWAWTSJ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)CN2CN(CSC2=S)C(C)C
- Standard InChI
- InChI=1S/C14H20N2OS2/c1-11(2)16-9-15(14(18)19-10-16)8-12-4-6-13(17-3)7-5-12/h4-7,11H,8-10H2,1-3H3
- Stored Murcko scaffold
- S1[CH]N(CNC1)Cc2ccccc2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.454 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.287
- 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 · 4246296