Molecule card · MolClass #41074
4260028
4260028: 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
- 4260028Mitochondrial Fusion · compound_name
- MolClass ID
- 41074
- InChIKey
- HPKWIJKLVOSDEK-ACCUITESSA-N
- Canonical SMILES
- CCN2C(=O)CSC2(=C(C#N)S(=O)(=O)c1ccccc1)
- Standard InChI
- InChI=1S/C13H12N2O3S2/c1-2-15-12(16)9-19-13(15)11(8-14)20(17,18)10-6-4-3-5-7-10/h3-7H,2,9H2,1H3/b13-11+
- Stored Murcko scaffold
- [N]1[CH]CSC1=CSc2ccccc2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 111.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.379 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.086
- 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 · 4260028