Molecule card · MolClass #2928
59405-31-1
59405-31-1: 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
- 2928
- InChIKey
- XSBCASMUALYBGC-UHFFFAOYSA-N
- Canonical SMILES
- OS(=O)(=O)CNc1ccc(cc1)N=Nc2cccnc2
- Standard InChI
- InChI=1S/C12H12N4O3S/c17-20(18,19)9-14-10-3-5-11(6-4-10)15-16-12-2-1-7-13-8-12/h1-8,14H,9H2,(H,17,18,19)
- Stored Murcko scaffold
- n1cccc(N=Nc2ccccc2)c1
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.
- Phenazopyridine hydrochloride#1420
- 59405-51-5#3423
- 54292-63-6#3954
- 59405-72-0#5038
- 54292-59-0#6084
- 150147-09-4#6633
- 54292-61-4#6772
- 59405-70-8#7295
- 59405-62-8#7333
- 156-25-2#7840
- Phenazopyridine#9196
- 26664925#27879
- 24797685#31448
- Cl.Nc1ccc(N=Nc2ccccc2)c(N)n1#155188
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 292.315 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.064
- 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 · 59405-31-1