Molecule card · MolClass #20184

1710

1710: 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: 20184
InChIKey: PDOPCKAPHCDUPT-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc2cc(cc(c2(c1))Br)C4CC4(c3ccccc3)
Standard InChI: InChI=1S/C20H17BrN2/c21-19-10-15(17-11-16(17)12-4-2-1-3-5-12)8-13-6-7-14(20(22)23)9-18(13)19/h1-10,16-17H,11H2,(H3,22,23)
Stored Murcko scaffold: c1ccc(cc1)C2CC2c3ccc4ccccc4c3

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.

1709#20183
4084#22443

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; 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: 49.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 365.267 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.141; 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 · 1710