Molecule card · MolClass #7818
36050-09-6
36050-09-6: 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
- MolClass ID
- 7818
- InChIKey
- AILAVJFBFWLVHF-UHFFFAOYSA-N
- Canonical SMILES
- NC(=O)c1cc([N+](=O)[O-])sc1
- Standard InChI
- InChI=1S/C5H4N2O3S/c6-5(8)3-1-4(7(9)10)11-2-3/h1-2H,(H2,6,8)
- Stored Murcko scaffold
- s1cccc1
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 172.163 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.151
- 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.
Ames Categorization
Dataset #6 · 36050-09-6