Molecule card · MolClass #3954
54292-63-6
54292-63-6: 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
- 3954
- InChIKey
- SNHGVGMIOFJSOW-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)c1ccc(cc1)N=Nc2cccnc2
- Standard InChI
- InChI=1S/C15H18N4/c1-3-19(4-2)15-9-7-13(8-10-15)17-18-14-6-5-11-16-12-14/h5-12H,3-4H2,1-2H3
- 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
- 59405-31-1#2928
- 59405-51-5#3423
- 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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 254.331 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.943
- 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 · 54292-63-6