Molecule card · MolClass #9105

Bretazenil

Bretazenil: 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: BretazenilBlood Brain Barrier · compound_name
MolClass ID: 9105
InChIKey: LWUDDYHYYNNIQI-ZDUSSCGKSA-N
Canonical SMILES: CC(C)(C)OC(=O)c1ncn2c4cccc(c4(C(=O)N3CCCC3(c12)))Br
Standard InChI: InChI=1S/C19H20BrN3O3/c1-19(2,3)26-18(25)15-16-13-8-5-9-22(13)17(24)14-11(20)6-4-7-12(14)23(16)10-21-15/h4,6-7,10,13H,5,8-9H2,1-3H3/t13-/m0/s1
Stored Murcko scaffold: n1cc2n(c1)-c3ccccc3[CH]N4CCCC24

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 01020#635
5311203#9578

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 59.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 418.285 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.604; 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 · Bretazenil