Molecule card · MolClass #42377
4246406
4246406: 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
- 4246406Mitochondrial Fusion · compound_name
- MolClass ID
- 42377
- InChIKey
- LUUPXNBEMVUQRQ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C2=C(N)N(Cc1ccccc1)C(=S)S2
- Standard InChI
- InChI=1S/C13H14N2O2S2/c1-2-17-12(16)10-11(14)15(13(18)19-10)8-9-6-4-3-5-7-9/h3-7H,2,8,14H2,1H3
- Stored Murcko scaffold
- S1C=CN([CH]1)Cc2ccccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.395 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.191
- 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 · 4246406