Molecule card · MolClass #16757
1946414
1946414: 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
- 16757
- InChIKey
- LMGOYRRGXUJJSX-UHFFFAOYSA-N
- Canonical SMILES
- Oc1cc(nc2cc(nn12)c3cccs3)c4ccc(cc4)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C16H10N4O3S/c21-16-9-12(10-3-5-11(6-4-10)20(22)23)17-15-8-13(18-19(15)16)14-2-1-7-24-14/h1-9,21H
- Stored Murcko scaffold
- n1c(ccn2nc(cc12)-c3sccc3)-c4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 121.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.342 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.798
- 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 · 1946414