Molecule card · MolClass #39612
3717861
3717861: 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
- 3717861Mitochondrial Fusion · compound_name
- MolClass ID
- 39612
- InChIKey
- WYAVZTIQQQQKGL-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc3c(c1)sc(c2nnco2)c3Cl
- Standard InChI
- InChI=1S/C11H7ClN2O2S/c1-15-6-2-3-7-8(4-6)17-10(9(7)12)11-14-13-5-16-11/h2-5H,1H3
- Stored Murcko scaffold
- n1nc(oc1)-c2sc3ccccc3c2
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 266.705 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.784
- 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 · 3717861