Molecule card · MolClass #22906

4566

4566: 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: 22906
InChIKey: QGNIEHVRQPFGKU-UHFFFAOYSA-N
Canonical SMILES: [O-][n+]1ccccc1C(F)(F)CNc4nccc5oc(Cc2ccccc2N3CN=CN3)nc45
Standard InChI: InChI=1S/C22H19F2N7O2/c23-22(24,18-7-3-4-10-31(18)32)12-27-21-20-17(8-9-26-21)33-19(29-20)11-15-5-1-2-6-16(15)30-14-25-13-28-30/h1-10,13H,11-12,14H2,(H,25,28)(H,26,27)
Stored Murcko scaffold: n1ccc2oc(nc2c1NCCc3cccc[nH+]3)Cc4ccccc4N5NC=NC5

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 451.43 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.049; 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 · 4566