Molecule card · MolClass #16380
3033337
3033337: 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
- 16380
- InChIKey
- QHDYQMXBFJXZDP-UHFFFAOYSA-N
- Canonical SMILES
- CNC(=O)Nc1ccc2c(c1)nns2
- Standard InChI
- InChI=1S/C8H8N4OS/c1-9-8(13)10-5-2-3-7-6(4-5)11-12-14-7/h2-4H,1H3,(H2,9,10,13)
- Stored Murcko scaffold
- n1nc2ccccc2s1
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
- 3
- 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
- 95.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 208.242 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.642
- 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 · 3033337