Molecule card · MolClass #51946
7977598
7977598: 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
- 7977598Mitochondrial Fusion · compound_name
- MolClass ID
- 51946
- InChIKey
- ZLGVEGVDUCGFHL-UHFFFAOYSA-N
- Canonical SMILES
- CCc2nnc(NC(=O)Nc1ccccc1(OC))s2
- Standard InChI
- InChI=1S/C12H14N4O2S/c1-3-10-15-16-12(19-10)14-11(17)13-8-6-4-5-7-9(8)18-2/h4-7H,3H2,1-2H3,(H2,13,14,16,17)
- Stored Murcko scaffold
- n1nc(sc1)N[CH]Nc2ccccc2
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.
- 646833#11104
- 1519012#15617
- 859510#35485
- CCS(=O)(=O)CCc1sc(NC(=O)Nc2cccc(c2)C(F)(F)F)nn1#151034
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 278.332 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.16
- 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 · 7977598