Molecule card · MolClass #20255

1781

1781: 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: 20255
InChIKey: FQFUSWODGXTQQH-UHFFFAOYSA-N
Canonical SMILES: FC(F)(CNc3nccc2oc(Cc1cccc(c1)Cl)nc23)C4CCCCN4
Standard InChI: InChI=1S/C20H21ClF2N4O/c21-14-5-3-4-13(10-14)11-17-27-18-15(28-17)7-9-25-19(18)26-12-20(22,23)16-6-1-2-8-24-16/h3-5,7,9-10,16,24H,1-2,6,8,11-12H2,(H,25,26)
Stored Murcko scaffold: n1ccc2oc(nc2c1NCCC3NCCCC3)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.

1787#20261
3408#21809

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 62.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 406.857 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.112; 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 · 1781