Molecule card · MolClass #9291
GR91272
GR91272: 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
- GR91272Blood Brain Barrier · compound_name
- MolClass ID
- 9291
- InChIKey
- FGHHKXQJPIQMCC-RDTXWAMCSA-N
- Canonical SMILES
- OC1CCN(C1)CC3c4ccoc4(CCN3(C(=O)Cc2ccc(c(c2)Cl)Cl))
- Standard InChI
- InChI=1S/C20H22Cl2N2O3/c21-16-2-1-13(9-17(16)22)10-20(26)24-7-4-19-15(5-8-27-19)18(24)12-23-6-3-14(25)11-23/h1-2,5,8-9,14,18,25H,3-4,6-7,10-12H2/t14-,18-/m1/s1
- Stored Murcko scaffold
- o1ccc2c1CCN([CH]Cc3ccccc3)C2CN4CCCC4
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.
- GR88377#9287
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 409.307 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.008
- 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 · GR91272