Molecule card · MolClass #20242

1768

1768: 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: 20242
InChIKey: XJXJXCYHRDBBJX-UHFFFAOYSA-N
Canonical SMILES: FC(F)(CNc2cccc3oc(Cc1cc(ccc1Cl)Cl)nc23)c4ccccn4
Standard InChI: InChI=1S/C21H15Cl2F2N3O/c22-14-7-8-15(23)13(10-14)11-19-28-20-16(4-3-5-17(20)29-19)27-12-21(24,25)18-6-1-2-9-26-18/h1-10,27H,11-12H2
Stored Murcko scaffold: n1ccccc1CCNc2cccc3oc(nc32)Cc4ccccc4

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.

1780#20254

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 50.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 434.267 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.892; 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 · 1768