Molecule card · MolClass #16439
1946661
1946661: 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
- 16439
- InChIKey
- KIJUSYPHHQQMLD-MFOYZWKCSA-N
- Canonical SMILES
- Oc3ccccc3(C=NNc1nc(cs1)c2cccc(c2)[N+](=O)[O-])
- Standard InChI
- InChI=1S/C16H12N4O3S/c21-15-7-2-1-4-12(15)9-17-19-16-18-14(10-24-16)11-5-3-6-13(8-11)20(22)23/h1-10,21H,(H,18,19)/b17-9-
- Stored Murcko scaffold
- N(=Cc1ccccc1)Nc2nc(cs2)-c3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.358 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.105
- 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 · 1946661