Molecule card · MolClass #43359
859211
859211: 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
- 859211Mitochondrial Fusion · compound_name
- MolClass ID
- 43359
- InChIKey
- UMWFADAYTHDOHK-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)C(=O)c2c(N)nc(NC(C)C)s2
- Standard InChI
- InChI=1S/C14H17N3O2S/c1-8(2)16-14-17-13(15)12(20-14)11(18)9-5-4-6-10(7-9)19-3/h4-8H,15H2,1-3H3,(H,16,17)
- Stored Murcko scaffold
- n1csc(c1)[CH]c2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.37 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.312
- 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 · 859211