Molecule card · MolClass #3197
98931-07-8
98931-07-8: 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
- 3197
- InChIKey
- ADCDISFHDLKFFS-UHFFFAOYSA-N
- Canonical SMILES
- C=CCn4cc2CC1C(CC(C)CN1(C#N))c3cccc4(c23)
- Standard InChI
- InChI=1S/C19H21N3/c1-3-7-21-11-14-9-18-16(8-13(2)10-22(18)12-20)15-5-4-6-17(21)19(14)15/h3-6,11,13,16,18H,1,7-10H2,2H3
- Stored Murcko scaffold
- c1cc2[nH]cc3c2c(c1)C4CCCNC4C3
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 00512#655
- LOPAC 00292#754
- LOPAC 00301#910
- LOPAC 01320#1150
- Pergolide mesylate#1611
- S(-)-terguride hydrogen maleate#1938
- 569-26-6#2493
- 52517-34-7#5974
- 98931-06-7#6800
- 52517-34-7#7659
- 98931-06-7#8355
- 98931-07-8#8465
- 569-26-6#9030
- 11957722#9438
- 11957631#9444
- 47812#9680
- 6437377#9685
- 11533039#25991
- 11533045#35969
- Cl.CN(C)S(=O)(=O)CC1CC2C(Cc3cn(C)c4cccc2c34)N(C)C1#153732
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 31.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.391 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.278
- 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 · 98931-07-8