Molecule card · MolClass #9220
Cromoglicicacid
Cromoglicicacid: 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
- CromoglicicacidBlood Brain Barrier · compound_name
- MolClass ID
- 9220
- InChIKey
- YLHNDNMXYPRVNI-UHFFFAOYSA-N
- Canonical SMILES
- OC(COc1cccc2OC(CC(=O)c12)C(=O)O)C[O-]c4cccc3OC(CC(=O)c34)C(=O)O
- Standard InChI
- InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)/q-1
- Stored Murcko scaffold
- O1C=C[CH]c2c1cccc2OCCC[O-]c3cccc4OC=C[CH]c43
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 138.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 468.367 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.29
- 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 · Cromoglicicacid