Molecule card · MolClass #16619
1308505
1308505: 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
- 16619
- InChIKey
- UCASOJUYDMNQLC-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)n3c1ccccc1c2nc(N)sc23
- Standard InChI
- InChI=1S/C11H9N3OS/c1-6(15)14-8-5-3-2-4-7(8)9-10(14)16-11(12)13-9/h2-5H,1H3,(H2,12,13)
- Stored Murcko scaffold
- n1csc2[nH]c3ccccc3c12
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 231.275 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.298
- 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 · 1308505