Molecule card · MolClass #9288
GR89696
GR89696: 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
- GR89696Blood Brain Barrier · compound_name
- MolClass ID
- 9288
- InChIKey
- HJUAKZYKCANOOZ-HNNXBMFYSA-N
- Canonical SMILES
- COC(=O)N3CCN(C(=O)Cc1ccc(c(c1)Cl)Cl)C(CN2CCCC2)C3
- Standard InChI
- InChI=1S/C19H25Cl2N3O3/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3/t15-/m0/s1
- Stored Murcko scaffold
- [N]1CCN([CH]Cc2ccccc2)C(C1)CN3CCCC3
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 00435#515
- GR85571#9286
- GR89696_et#9289
- GR89696_pr#9290
- GR94839#9292
- GR94839_A#9293
- GR94839_B#9294
- GR94839_C#9295
- GR94839_D#9296
- GR94839_E#9297
- GR94839_F#9298
- GR94839_G#9299
- GR94839_H#9300
- GR94839_I#9301
- GR94839_L#9302
- COC(=O)N1CCN(C(CN2CCCC2)C1)C(=O)Cc1ccc(Cl)c(Cl)c1.OC(=O)C=CC(O)=O#153783
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 414.327 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.809
- 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 · GR89696