Molecule card · MolClass #21700

3288

3288: 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: 21700
InChIKey: IFDUYEWXRUUGCH-UHFFFAOYSA-N
Canonical SMILES: Cc3ccnc(CNC(=O)CN1C(=O)C(=NC=C1(C#N))NCC(F)(F)c2ccccn2)c3(F)
Standard InChI: InChI=1S/C21H18F3N7O2/c1-13-5-7-26-15(18(13)22)10-28-17(32)11-31-14(8-25)9-29-19(20(31)33)30-12-21(23,24)16-4-2-3-6-27-16/h2-7,9H,10-12H2,1H3,(H,28,32)(H,29,30)
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
4248#22600
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: 457.409 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.444; 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 · 3288