Molecule card · MolClass #20259

1785

1785: 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: 20259
InChIKey: KZYSJSHKARXXOU-UHFFFAOYSA-N
Canonical SMILES: FC(F)(CNc3cccc4oc(Cc1ccccc1n2cnnn2)nc34)c5ccccn5
Standard InChI: InChI=1S/C22H17F2N7O/c23-22(24,19-10-3-4-11-25-19)13-26-16-7-5-9-18-21(16)28-20(32-18)12-15-6-1-2-8-17(15)31-14-27-29-30-31/h1-11,14,26H,12-13H2
Stored Murcko scaffold: n1ncn(n1)-c2ccccc2Cc3nc4c(o3)cccc4NCCc5ncccc5

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 433.414 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.402; 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 · 1785