Molecule card · MolClass #8985
19622-55-0
19622-55-0: 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
- 8985
- InChIKey
- VDZZTXBMKRQEPO-UHFFFAOYSA-N
- Canonical SMILES
- Cn1c(ncc1[N+](=O)[O-])c2nnc(N)s2
- Standard InChI
- InChI=1S/C6H6N6O2S/c1-11-3(12(13)14)2-8-4(11)5-9-10-6(7)15-5/h2H,1H3,(H2,7,10)
- Stored Murcko scaffold
- n1nc(sc1)-c2ncc[nH]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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 141 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 226.217 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.75
- 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 · 19622-55-0