Molecule card · MolClass #20247

1773

1773: 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: 20247
InChIKey: AWDJYEYUDBHRRD-UHFFFAOYSA-N
Canonical SMILES: FC(F)(CNc4nccc3oc(Cc1ccccc1n2cnnn2)nc34)C5CCCCN5
Standard InChI: InChI=1S/C21H22F2N8O/c22-21(23,17-7-3-4-9-24-17)12-26-20-19-16(8-10-25-20)32-18(28-19)11-14-5-1-2-6-15(14)31-13-27-29-30-31/h1-2,5-6,8,10,13,17,24H,3-4,7,9,11-12H2,(H,25,26)
Stored Murcko scaffold: n1ncn(n1)-c2ccccc2Cc3nc4c(nccc4o3)NCCC5NCCCC5

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.

3926#22293

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 440.45 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.244; 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 · 1773