Molecule card · MolClass #20908

2463

2463: 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: 20908
InChIKey: QJVPWUIKUDMGJM-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c2ccc3cc(cc(c1ccoc1)c3(c2))C(=O)Nc4ccccc4
Standard InChI: InChI=1S/C22H17N3O2/c23-21(24)15-7-6-14-10-17(22(26)25-18-4-2-1-3-5-18)12-20(19(14)11-15)16-8-9-27-13-16/h1-13H,(H3,23,24)(H,25,26)
Stored Murcko scaffold: o1ccc(c1)-c2cc([CH]Nc3ccccc3)cc4ccccc42

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.

913#19408
2477#20918

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 355.39 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.414; 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 · 2463