Molecule card · MolClass #19827

1338

1338: 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: 19827
InChIKey: HBQTYAOZABIBBQ-UHFFFAOYSA-N
Canonical SMILES: O=C(CN2C=CN=C(NCC(F)(F)c1ccccn1)C2(=O))NCc3ncccc3(F)
Standard InChI: InChI=1S/C19H17F3N6O2/c20-13-4-3-7-23-14(13)10-26-16(29)11-28-9-8-25-17(18(28)30)27-12-19(21,22)15-5-1-2-6-24-15/h1-9H,10-12H2,(H,25,27)(H,26,29)
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
1333#19822
1337#19826
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: 418.373 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.482; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 1338