Molecule card · MolClass #9225
Ketorolac
Ketorolac: 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
- Imported compound names
- KetorolacBlood Brain Barrier · compound_name
- MolClass ID
- 9225
- InChIKey
- OZWKMVRBQXNZKK-LLVKDONJSA-N
- Canonical SMILES
- OC(=O)C1CCn2c(ccc12)C(=O)c3ccccc3
- Standard InChI
- InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)/t11-/m1/s1
- Stored Murcko scaffold
- c1ccc(cc1)[CH]c2ccc3n2CCC3
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 00994#613
- 4265125#38271
- 856369#39327
- NC(CO)(CO)CO.OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1#153976
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 255.269 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.119
- 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.
Blood Brain Barrier
Dataset #7 · Ketorolac