Molecule card · MolClass #20250

1776

1776: 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: 20250
InChIKey: IFKMNQOVWBQOFV-UHFFFAOYSA-N
Canonical SMILES: FC(F)(CNc3cccc4oc(Cc1cc(ccc1n2cncn2)Cl)nc34)c5ccccn5
Standard InChI: InChI=1S/C23H17ClF2N6O/c24-16-7-8-18(32-14-27-13-30-32)15(10-16)11-21-31-22-17(4-3-5-19(22)33-21)29-12-23(25,26)20-6-1-2-9-28-20/h1-10,13-14,29H,11-12H2
Stored Murcko scaffold: n1cnn(c1)-c2ccccc2Cc3nc4c(o3)cccc4NCCc5ncccc5

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.

1754#20228

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 466.871 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.554; 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 · 1776