Molecule card · MolClass #3690
41340-19-6
41340-19-6: 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
- 3690
- InChIKey
- Not recorded
- Canonical SMILES
- CCC2(CC(=O)O)(OCCc1c3cccc(C)c3([nH]c12))
- Standard InChI
- null
- Stored Murcko scaffold
- O1Cc2[nH]c3ccccc3c2CC1
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 00877#427
- Etodolac#1413
- ETODOLAC#2249
- NOCAS_M231#3832
- NOCAS_M258#4046
- 115066-03-0#5681
- 101901-08-0#5814
- 41340-25-4#6459
- NOCAS_M388#6759
- 101901-06-8#7744
- 101901-07-9#7852
- 101901-08-0#7953
- 115066-03-0#8212
- 41340-25-4#8683
- 3308#9721
- 103188188#25408
- 56422166#26317
- 855612#35771
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.307
- 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 · 41340-19-6