Molecule card · MolClass #8137
2213-00-5
2213-00-5: 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
- 8137
- InChIKey
- WWEGKHYWESCXOK-RPCMGYBJSA-N
- Canonical SMILES
- COC(=O)C23(CC3(C=O)(C(C=O)=CC1CC(C)(C)CC12))
- Standard InChI
- InChI=1S/C16H20O4/c1-14(2)5-10-4-11(7-17)15(9-18)8-16(15,12(10)6-14)13(19)20-3/h4,7,9-10,12H,5-6,8H2,1-3H3/t10-,12-,15+,16+/m1/s1
- 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
- 37841-91-1#4829
- 96910-71-3#5146
- 96910-70-2#6803
- 96910-70-2#8594
- 96910-71-3#8700
- 14719329#27060
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.681
- 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.
Ames Categorization
Dataset #6 · 2213-00-5