Molecule card · MolClass #41056
22403506
22403506: 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
- 22403506Mitochondrial Fusion · compound_name
- MolClass ID
- 41056
- InChIKey
- NZQOBMMVFVOVPQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)N2C(O)=CC(=O)N=C2SCC(N)=O
- Standard InChI
- InChI=1S/C13H13N3O3S/c1-8-2-4-9(5-3-8)16-12(19)6-11(18)15-13(16)20-7-10(14)17/h2-6,19H,7H2,1H3,(H2,14,17)
- Stored Murcko scaffold
- N=1[CH]C=CN(C1)c2ccccc2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 121.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.327 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.869
- 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 · 22403506