Molecule card · MolClass #37773
859106
859106: 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
- 859106Mitochondrial Fusion · compound_name
- MolClass ID
- 37773
- InChIKey
- WQUZEDLZKAXQDZ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)CSC2=C(C#N)C(=O)NC(c1ccc(OC)c(c1)OC)S2
- Standard InChI
- InChI=1S/C17H18N2O5S2/c1-4-24-14(20)9-25-17-11(8-18)15(21)19-16(26-17)10-5-6-12(22-2)13(7-10)23-3/h5-7,16H,4,9H2,1-3H3,(H,19,21)
- Stored Murcko scaffold
- S1C=C[CH]NC1c2ccccc2
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.
- 14741184#32956
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 148.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 394.468 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.442
- 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 · 859106