Molecule card · MolClass #47983
3714384
3714384: 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
- 3714384Mitochondrial Fusion · compound_name
- MolClass ID
- 47983
- InChIKey
- PJJITABFDXOZBX-YPKPFQOOSA-N
- Canonical SMILES
- C=CCN=C1N(C(=O)C(C)S1)S(=O)(=O)c2ccccc2
- Standard InChI
- InChI=1S/C13H14N2O3S2/c1-3-9-14-13-15(12(16)10(2)19-13)20(17,18)11-7-5-4-6-8-11/h3-8,10H,1,9H2,2H3/b14-13-
- Stored Murcko scaffold
- S1[CH]N(Sc2ccccc2)[CH]C1
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.395 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.252
- 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 · 3714384