Molecule card · MolClass #17211
1921219
1921219: 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
- 17211
- InChIKey
- OUMHBECESZSWKK-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c1ccc(c(c1)[N+](=O)[O-])N2NC(S)SC2=S
- Standard InChI
- InChI=1S/C8H4N4O4S3/c13-11(14)4-1-2-5(6(3-4)12(15)16)10-8(18)19-7(17)9-10/h1-3H,(H,9,17)
- Stored Murcko scaffold
- N1=CS[CH]N1c2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 157.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.34 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.78
- 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 · 1921219