Molecule card · MolClass #4900
161697-04-7
161697-04-7: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 4900
- InChIKey
- WHYXKCAJZXMKCC-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nc2ccc(c(C)c2(nc1(C)))N(C)C
- Standard InChI
- InChI=1S/C13H17N3/c1-8-12(16(4)5)7-6-11-13(8)15-10(3)9(2)14-11/h6-7H,1-5H3
- Stored Murcko scaffold
- n1ccnc2ccccc12
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 00355#336
- 91-19-0#2650
- 161696-98-6#2698
- 7576-88-7#2890
- 188699-57-2#3180
- 161696-99-7#3189
- 61875-33-0#3500
- 161697-01-4#3655
- 156243-44-6#3908
- 7251-61-8#4196
- 13593-03-8#5619
- 2213-63-0#6242
- 161697-03-6#6343
- 92116-67-1#6828
- 161697-00-3#7247
- 2821#9723
- 1983788#16000
- 2075423#16773
- 2063222#17333
- 1985361#17410
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 215.295 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.027
- 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 · 161697-04-7
Ames Categorization
Dataset #6 · 161697-04-7