Molecule card · MolClass #22813

4469

4469: 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: 22813
InChIKey: WFNZWAUCNYWALG-UHFFFAOYSA-N
Canonical SMILES: Cc3c(F)c(Nc1cccc(c1)C(=N)N)nc(Oc2cccc(c2)C(=N)N)c3(F)
Standard InChI: InChI=1S/C20H18F2N6O/c1-10-15(21)19(27-13-6-2-4-11(8-13)17(23)24)28-20(16(10)22)29-14-7-3-5-12(9-14)18(25)26/h2-9H,1H3,(H3,23,24)(H3,25,26)(H,27,28)
Stored Murcko scaffold: n1c(Oc2ccccc2)cccc1Nc3ccccc3

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.

3828#22201

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 133.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 396.394 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.687; 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 · 4469