Molecule card · MolClass #16563
2067992
2067992: 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
- 16563
- InChIKey
- UGKZKKXPJXYVON-ARJAWSKDSA-N
- Canonical SMILES
- O=C(C=C1C(=O)NC(=O)S1)Nc2nccs2
- Standard InChI
- InChI=1S/C8H5N3O3S2/c12-5(10-7-9-1-2-15-7)3-4-6(13)11-8(14)16-4/h1-3H,(H,9,10,12)(H,11,13,14)/b4-3-
- Stored Murcko scaffold
- n1ccsc1N[CH]C=C2S[CH]N[CH]2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 141.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 255.276 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.956
- 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 · 2067992