Molecule card · MolClass #6772
54292-61-4
54292-61-4: 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
- 6772
- InChIKey
- SHELDSOOURXHGS-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc(ccc2(N=Nc1cccnc1))N(CCO)CCO
- Standard InChI
- InChI=1S/C16H20N4O2/c1-13-11-15(20(7-9-21)8-10-22)4-5-16(13)19-18-14-3-2-6-17-12-14/h2-6,11-12,21-22H,7-10H2,1H3
- 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
- 54292-63-6#3954
- 59405-72-0#5038
- 54292-59-0#6084
- 150147-09-4#6633
- 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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.356 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.905
- 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 · 54292-61-4