Molecule card · MolClass #42738
22409870
22409870: 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
- 22409870Mitochondrial Fusion · compound_name
- MolClass ID
- 42738
- InChIKey
- XGLDUFKGBNVDMM-UHFFFAOYSA-N
- Canonical SMILES
- NC1=C(C(=O)CN1c2cccc(c2)S(N)(=O)=O)c3ccccc3
- Standard InChI
- InChI=1S/C16H15N3O3S/c17-16-15(11-5-2-1-3-6-11)14(20)10-19(16)12-7-4-8-13(9-12)23(18,21)22/h1-9H,10,17H2,(H2,18,21,22)
- Stored Murcko scaffold
- c1ccc(cc1)C2=CN(c3ccccc3)C[CH]2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.892
- 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 · 22409870