Molecule card · MolClass #42774
4249135
4249135: 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
- 4249135Mitochondrial Fusion · compound_name
- MolClass ID
- 42774
- InChIKey
- RZXMQAUOJUDTRO-UHFFFAOYSA-N
- Canonical SMILES
- Nc1cc(nn1S(=O)(=O)c2ccccc2)OC(=O)c3cccs3
- Standard InChI
- InChI=1S/C14H11N3O4S2/c15-12-9-13(21-14(18)11-7-4-8-22-11)16-17(12)23(19,20)10-5-2-1-3-6-10/h1-9H,15H2
- Stored Murcko scaffold
- n1c(O[CH]c2sccc2)ccn1Sc3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 140.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.388 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.066
- 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 · 4249135