Molecule card · MolClass #9294
GR94839_B
GR94839_B: 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
- GR94839_BBlood Brain Barrier · compound_name
- MolClass ID
- 9294
- InChIKey
- RVMJEGUPDTVYDF-ZWKOTPCHSA-N
- Canonical SMILES
- CC(=O)N3CCN(C(=O)Cc1ccc(cc1)SC)C(CN2CCC(O)C2)C3
- Standard InChI
- InChI=1S/C20H29N3O3S/c1-15(24)22-9-10-23(17(13-22)12-21-8-7-18(25)14-21)20(26)11-16-3-5-19(27-2)6-4-16/h3-6,17-18,25H,7-14H2,1-2H3/t17-,18+/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#9288
- GR89696_et#9289
- GR89696_pr#9290
- GR94839#9292
- GR94839_A#9293
- 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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.529 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.106
- 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 · GR94839_B