Molecule card · MolClass #16044
1933477
1933477: 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
- 16044
- InChIKey
- OMGXNXJJONDDHN-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=CC(C=C1)=NS(=O)(=O)c2ccc(c(c2)[N+](=O)[O-])Cl
- Standard InChI
- InChI=1S/C12H7ClN2O5S/c13-11-6-5-10(7-12(11)15(17)18)21(19,20)14-8-1-3-9(16)4-2-8/h1-7H
- Stored Murcko scaffold
- N(Sc1ccccc1)=C2C=C[CH]C=C2
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
- 4
- 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
- 115.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.714 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.707
- 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 · 1933477