Molecule card · MolClass #15909
1776476
1776476: 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
- 15909
- InChIKey
- JWIDTZSGGZLDLE-UHFFFAOYSA-N
- Canonical SMILES
- O=CNc1nc(cs1)c2coc(c2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C8H5N3O4S/c12-4-9-8-10-6(3-16-8)5-1-7(11(13)14)15-2-5/h1-4H,(H,9,10,12)
- Stored Murcko scaffold
- n1cscc1-c2cocc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 126.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 239.209 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.068
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1776476