Molecule card · MolClass #19822

1333

1333: 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: 19822
InChIKey: JXHWVKOKYDAROD-UHFFFAOYSA-N
Canonical SMILES: CC3=CN=C(NCC(F)(F)c1ccccn1)C(=O)N3(CC(=O)NCc2ncccc2(F))
Standard InChI: InChI=1S/C20H19F3N6O2/c1-13-9-27-18(28-12-20(22,23)16-6-2-3-7-25-16)19(31)29(13)11-17(30)26-10-15-14(21)5-4-8-24-15/h2-9H,10-12H2,1H3,(H,26,30)(H,27,28)
Stored Murcko scaffold: N=1C=CN([CH]C1NCCc2ncccc2)C[CH]NCc3ncccc3

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.

206#18722
1337#19826
1338#19827
1342#19831
1343#19832
1346#19835
1348#19837
1359#19848
2731#21159
2819#21247
3288#21700
4248#22600
4534#22876

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 432.4 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.718; 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 · 1333