Molecule card · MolClass #40191
22403490
22403490: 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
- 22403490Mitochondrial Fusion · compound_name
- MolClass ID
- 40191
- InChIKey
- WIRRIKQUUWLQST-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c1cc(cs1)c2ncccn2
- Standard InChI
- InChI=1S/C8H5N3O2S/c12-11(13)7-4-6(5-14-7)8-9-2-1-3-10-8/h1-5H
- Stored Murcko scaffold
- n1cccnc1-c2cscc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 207.211 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1
- 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 · 22403490