Structure of molecule 9287

Molecule card · MolClass #9287

GR88377

GR88377: 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
GR88377Blood Brain Barrier · compound_name
MolClass ID
9287
InChIKey
NZBGPQIBCIBEQA-GOSISDBHSA-N
Canonical SMILES
O=C(Cc1ccc(c(c1)Cl)Cl)N4CCc2occc2C4(CN3CCCC3)
Standard InChI
InChI=1S/C20H22Cl2N2O2/c21-16-4-3-14(11-17(16)22)12-20(25)24-9-5-19-15(6-10-26-19)18(24)13-23-7-1-2-8-23/h3-4,6,10-11,18H,1-2,5,7-9,12-13H2/t18-/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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
36.69 Ų
CDK 2.12 · 2026-08-19
Molecular weight
393.308 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.038
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 · GR88377