Molecule card · MolClass #22443

4084

4084: 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: 22443
InChIKey: NQRIWXVAIWPBEM-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc2cc(ccc2(c1))C4CC4(c3ccccc3)
Standard InChI: InChI=1S/C20H18N2/c21-20(22)17-9-7-14-10-16(8-6-15(14)11-17)19-12-18(19)13-4-2-1-3-5-13/h1-11,18-19H,12H2,(H3,21,22)
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
1710#20184

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: 286.371 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.343; 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 · 4084