Molecule card · MolClass #20228

1754

1754: 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: 20228
InChIKey: ZSQVHYRZWGNONN-UHFFFAOYSA-N
Canonical SMILES: FC(F)(CNc3cccc4oc(Cc1ccccc1n2cncn2)nc34)c5ccccn5
Standard InChI: InChI=1S/C23H18F2N6O/c24-23(25,20-10-3-4-11-27-20)13-28-17-7-5-9-19-22(17)30-21(32-19)12-16-6-1-2-8-18(16)31-15-26-14-29-31/h1-11,14-15,28H,12-13H2
Stored Murcko scaffold: n1cnn(c1)-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.

1776#20250

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 81.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 432.426 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.932; 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 · 1754