Molecule card · MolClass #15294
2069200
2069200: 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
- 15294
- InChIKey
- JQUDOCWOGHECIB-UHFFFAOYSA-N
- Canonical SMILES
- Cn2cccc2(Cc1nnc(n1(C))SCC(N)=O)
- Standard InChI
- InChI=1S/C11H15N5OS/c1-15-5-3-4-8(15)6-10-13-14-11(16(10)2)18-7-9(12)17/h3-5H,6-7H2,1-2H3,(H2,12,17)
- Stored Murcko scaffold
- n1nc([nH]c1)Cc2ccc[nH]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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 265.336 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.213
- 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 · 2069200