Molecule card · MolClass #22549

4196

4196: 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

MolClass ID: 22549
InChIKey: JEAROQGNASDEHL-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(nc2cc(ccc12)Br)Oc3ccc(cc3)C(=N)N
Standard InChI: InChI=1S/C17H14BrN3O/c1-10-8-16(21-15-9-12(18)4-7-14(10)15)22-13-5-2-11(3-6-13)17(19)20/h2-9H,1H3,(H3,19,20)
Stored Murcko scaffold: n1c(Oc2ccccc2)ccc3ccccc13

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.

1533512#13459
632#19142
2391#20839
2405#20853
3216#21630
3982#22347
4383#22731

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 356.217 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.179; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 4196