Molecule card · MolClass #3339
91549-71-2
91549-71-2: 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
- 3339
- InChIKey
- MUEZPZYBMMFYRX-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)CCNC(=O)c1ccc2c(N)c3ccccc3(nc2(c1))
- Standard InChI
- InChI=1S/C18H20N4O/c1-22(2)10-9-20-18(23)12-7-8-14-16(11-12)21-15-6-4-3-5-13(15)17(14)19/h3-8,11H,9-10H2,1-2H3,(H2,19,21)(H,20,23)
- Stored Murcko scaffold
- n1c2ccccc2cc3ccccc13
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.
- LOPAC 00629#1027
- ACRISORCIN#2258
- 23043-60-9#2799
- 23043-62-1#3082
- 581-28-2#3243
- 92279-99-7#3310
- 4213-45-0#3494
- 23250-39-7#3963
- 38914-97-5#4009
- NOCAS_M10#4148
- 194479-79-3#4681
- 260-94-6#4919
- 13365-37-2#4937
- 157996-59-3#4988
- 17070-45-0#5103
- 86640-16-6#5105
- 23045-12-7#5136
- 135-49-9#5237
- 65-61-2#5242
- 194479-75-9#5346
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 71.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.378 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.921
- 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 · 91549-71-2