Molecule card · MolClass #42341
4246543
4246543: 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
- 4246543Mitochondrial Fusion · compound_name
- MolClass ID
- 42341
- InChIKey
- HUHWDCYINUZOJZ-XFFZJAGNSA-N
- Canonical SMILES
- CCOc3ccccc3(C=C2C(=O)n1ncnc1S2)
- Standard InChI
- InChI=1S/C13H11N3O2S/c1-2-18-10-6-4-3-5-9(10)7-11-12(17)16-13(19-11)14-8-15-16/h3-8H,2H2,1H3/b11-7-
- Stored Murcko scaffold
- n1cnn2[CH]C(Sc12)=Cc3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.312 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.967
- 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 · 4246543