Molecule card · MolClass #5319
181256-48-4
181256-48-4: 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
- 5319
- InChIKey
- PFEJYMBOBAPJLI-UHFFFAOYSA-N
- Canonical SMILES
- NNc3nc2ccc1nc4ccccc4(c(O)c1c2s3)
- Standard InChI
- InChI=1S/C14H10N4OS/c15-18-14-17-10-6-5-9-11(13(10)20-14)12(19)7-3-1-2-4-8(7)16-9/h1-6H,15H2,(H,16,19)(H,17,18)
- Stored Murcko scaffold
- n1csc2c1ccc3nc4ccccc4cc32
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.737
- 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.
Toxicity Benchmark
Dataset #5 · 181256-48-4