Molecule card · MolClass #21424

3005

3005: 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: 21424
InChIKey: UJCQELQFYCZTIW-UHFFFAOYSA-N
Canonical SMILES: FC(F)(CNc2cccc3oc(Nc1cccc(c1)Cl)nc23)c4ccccn4
Standard InChI: InChI=1S/C20H15ClF2N4O/c21-13-5-3-6-14(11-13)26-19-27-18-15(7-4-8-16(18)28-19)25-12-20(22,23)17-9-1-2-10-24-17/h1-11,25H,12H2,(H,26,27)
Stored Murcko scaffold: n1ccccc1CCNc2cccc3oc(nc32)Nc4ccccc4

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: 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: 400.81 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.209; 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 · 3005