Molecule card · MolClass #22600

4248

4248: 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: 22600
InChIKey: XOGVYUCFQVCXEC-UHFFFAOYSA-N
Canonical SMILES: N#CC3=CN=C(NCC(F)(F)c1ccccn1)C(=O)N3(CC(=O)NCc2ncccc2(F))
Standard InChI: InChI=1S/C20H16F3N7O2/c21-14-4-3-7-25-15(14)10-27-17(31)11-30-13(8-24)9-28-18(19(30)32)29-12-20(22,23)16-5-1-2-6-26-16/h1-7,9H,10-12H2,(H,27,31)(H,28,29)
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
1338#19827
1342#19831
1343#19832
1346#19835
1348#19837
1359#19848
2731#21159
2819#21247
3288#21700
4534#22876

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; 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: 123.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 443.383 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.218; 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 · 4248