Molecule card · MolClass #4829
37841-91-1
37841-91-1: 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
- 4829
- InChIKey
- PJAAESPGJOSQGZ-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC2C=C(C=O)C3(C=O)(CC3(C)(C2(C1))))
- Standard InChI
- InChI=1S/C15H20O2/c1-13(2)5-10-4-11(7-16)15(9-17)8-14(15,3)12(10)6-13/h4,7,9-10,12H,5-6,8H2,1-3H3
- Stored Murcko scaffold
- C1=CC2CC2C3CCCC13
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.
- 2213-00-5#2545
- 96910-71-3#5146
- 96910-70-2#6803
- 2213-00-5#8137
- 96910-70-2#8594
- 96910-71-3#8700
- 14719329#27060
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
- 34.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 232.319 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.221
- 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 · 37841-91-1