Molecule card · MolClass #47872
17515157
17515157: 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
- 17515157Mitochondrial Fusion · compound_name
- MolClass ID
- 47872
- InChIKey
- BVSRWLHSXJSOLW-SEYXRHQNSA-N
- Canonical SMILES
- COCCN2c1ccc(cc1SC2(=NC(C)=O))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C12H13N3O4S/c1-8(16)13-12-14(5-6-19-2)10-4-3-9(15(17)18)7-11(10)20-12/h3-4,7H,5-6H2,1-2H3/b13-12-
- Stored Murcko scaffold
- S1[CH]Nc2ccccc12
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 110.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.316 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.188
- 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 · 17515157