Molecule card · MolClass #4461
41122-70-7
41122-70-7: 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
- 4461
- InChIKey
- VADSDVGLFDVIMG-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCCc1ccc(cc1)c2ccc(C#N)cc2
- Standard InChI
- InChI=1S/C19H21N/c1-2-3-4-5-6-16-7-11-18(12-8-16)19-13-9-17(15-20)10-14-19/h7-14H,2-6H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)-c2ccccc2
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 00392#933
- Diflunisal#1384
- Fenbufen#1573
- Felbinac#1968
- Flurbiprofen#1971
- 1-[1,1'-biphenyl]-4-ylpropan-1-one#2084
- 4-acetyl biphenyl#2085
- 321-60-8#2429
- 11097-69-1#2430
- 28652-72-4#2444
- 145142-70-7#2489
- 21711-71-7#2509
- 14078-41-2#2603
- 92-69-3#2659
- 2373-98-0#2804
- 2243-47-2#2815
- 10125-76-5#2855
- 14160-38-4#2938
- 531-85-1#2961
- 3366-61-8#3026
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 23.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 263.377 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.862
- 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 · 41122-70-7
Ames Categorization
Dataset #6 · 41122-70-7