Molecule card · MolClass #39991
4249298
4249298: 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
- 4249298Mitochondrial Fusion · compound_name
- MolClass ID
- 39991
- InChIKey
- VXRPWYOOYFIHSS-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c1ccc(cc1)S(=O)(=O)c2nnn3c4ccccc4(c(O)nc23)
- Standard InChI
- InChI=1S/C18H16N4O3S/c1-11(2)12-7-9-13(10-8-12)26(24,25)18-16-19-17(23)14-5-3-4-6-15(14)22(16)21-20-18/h3-11H,1-2H3,(H,19,23)
- Stored Murcko scaffold
- n1nn2c(ncc3ccccc32)c1Sc4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 368.411 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.33
- 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 · 4249298