Molecule card · MolClass #47793
17411301
17411301: 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
- 17411301Mitochondrial Fusion · compound_name
- MolClass ID
- 47793
- InChIKey
- IEDCTDRDSDUVBW-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nc(nc(O)c2(CCOCc1ccccc1))SC
- Standard InChI
- InChI=1S/C15H18N2O2S/c1-11-13(14(18)17-15(16-11)20-2)8-9-19-10-12-6-4-3-5-7-12/h3-7H,8-10H2,1-2H3,(H,16,17,18)
- Stored Murcko scaffold
- n1cncc(c1)CCOCc2ccccc2
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.
No other molecules currently have this stored scaffold.
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.382 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.773
- 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 · 17411301