Molecule card · MolClass #46942
14738247
14738247: 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
- 14738247Mitochondrial Fusion · compound_name
- MolClass ID
- 46942
- InChIKey
- JDYPBICWXWEBDT-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c4cc1c(cc(Cl)s1)n4(Cc2nc(oc2(C))c3ccccc3)
- Standard InChI
- InChI=1S/C19H15ClN2O3S/c1-11-13(21-18(25-11)12-6-4-3-5-7-12)10-22-14-9-17(20)26-16(14)8-15(22)19(23)24-2/h3-9H,10H2,1-2H3
- Stored Murcko scaffold
- n1c(occ1Cn2ccc3sccc32)-c4ccccc4
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.
- 14738246#48371
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 386.854 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.115
- 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 · 14738247