Molecule card · MolClass #9290

GR89696_pr

GR89696_pr: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: GR89696_prBlood Brain Barrier · compound_name
MolClass ID: 9290
InChIKey: ZRGBDBQNZKZFDL-KRWDZBQOSA-N
Canonical SMILES: CCCOC(=O)N3CCN(C(=O)Cc1ccc(c(c1)Cl)Cl)C(CN2CCCC2)C3
Standard InChI: InChI=1S/C21H29Cl2N3O3/c1-2-11-29-21(28)25-9-10-26(17(15-25)14-24-7-3-4-8-24)20(27)13-16-5-6-18(22)19(23)12-16/h5-6,12,17H,2-4,7-11,13-15H2,1H3/t17-/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
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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 53.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 442.38 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.59; 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_pr