Molecule card · MolClass #15008
1912261
1912261: 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
- 15008
- InChIKey
- QDXHANXUOOBFBZ-UHFFFAOYSA-N
- Canonical SMILES
- c1cn(cn1)c2ccc(cc2)c3csnn3
- Standard InChI
- InChI=1S/C11H8N4S/c1-3-10(15-6-5-12-8-15)4-2-9(1)11-7-16-14-13-11/h1-8H
- Stored Murcko scaffold
- n1nc(cs1)-c2ccc(cc2)-n3cncc3
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 228.275 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.738
- 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 · 1912261