Molecule card · MolClass #45080
24790831
24790831: 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
- 24790831Mitochondrial Fusion · compound_name
- MolClass ID
- 45080
- InChIKey
- VRCCVTLTIUYXHQ-UHFFFAOYSA-N
- Canonical SMILES
- CCc2nc(NC(=O)NS(=O)(=O)c1ccccc1(C(=O)OC))nc(n2)OC
- Standard InChI
- InChI=1S/C15H17N5O6S/c1-4-11-16-13(19-15(17-11)26-3)18-14(22)20-27(23,24)10-8-6-5-7-9(10)12(21)25-2/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20,22)
- Stored Murcko scaffold
- n1cnc(nc1)N[CH]NSc2ccccc2
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.
- 1916784#17523
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 10
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 157.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.392 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.573
- 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 · 24790831