Molecule card · MolClass #52120
4257192
4257192: 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
- 4257192Mitochondrial Fusion · compound_name
- MolClass ID
- 52120
- InChIKey
- VJXUKNIEFHGECA-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CS(=O)(=O)Cc1ccccc1)Nc2cccnc2
- Standard InChI
- InChI=1S/C14H14N2O3S/c17-14(16-13-7-4-8-15-9-13)11-20(18,19)10-12-5-2-1-3-6-12/h1-9H,10-11H2,(H,16,17)
- Stored Murcko scaffold
- n1cccc(c1)N[CH]CSCc2ccccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.614
- 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 · 4257192