Structure of molecule 9086

Molecule card · MolClass #9086

35

35: 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
35Blood Brain Barrier · compound_name
MolClass ID
9086
InChIKey
NHGAJMORWUZRDS-QGZVFWFLSA-N
Canonical SMILES
CN1Cc3c(ncn3(c2cccc(c2(C1(=O)))Cl))c4noc(n4)C(C)(O)CO
Standard InChI
InChI=1S/C17H16ClN5O4/c1-17(26,7-24)16-20-14(21-27-16)13-11-6-22(2)15(25)12-9(18)4-3-5-10(12)23(11)8-19-13/h3-5,8,24,26H,6-7H2,1-2H3/t17-/m1/s1
Stored Murcko scaffold
n1ocnc1-c2ncn3-c4ccccc4[CH][N]Cc23

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
112.58 Ų
CDK 2.12 · 2026-08-19
Molecular weight
389.794 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.482
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 · 35