Molecule card · MolClass #5038
59405-72-0
59405-72-0: 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
- 5038
- InChIKey
- MRAUURPMZGJYBN-UHFFFAOYSA-N
- Canonical SMILES
- CCCCOc1ccc(cn1)N=Nc2ccc(cc2)N(CC)CC
- Standard InChI
- InChI=1S/C19H26N4O/c1-4-7-14-24-19-13-10-17(15-20-19)22-21-16-8-11-18(12-9-16)23(5-2)6-3/h8-13,15H,4-7,14H2,1-3H3
- 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
- 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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.437 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.936
- 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 · 59405-72-0