Molecule card · MolClass #8932
518-75-2
518-75-2: 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
- 8932
- InChIKey
- CQIUKKVOEOPUDV-IYSWYEEDSA-N
- Canonical SMILES
- CC1OC=C2C(O)=C(C(O)=O)C(=O)C(C)=C2(C1(C))
- Standard InChI
- InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,15H,1-3H3,(H,16,17)/t5-,7-/m1/s1
- Stored Murcko scaffold
- O1C=c2ccccc2CC1
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.
- 518-75-2#7243
- CC1OC=c2c(=O)c(=C(O)O)c(=O)c(C)c2C1C#152121
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 250.248 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.62
- 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 · 518-75-2