Molecule card · MolClass #20216

1742

1742: 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: 20216
InChIKey: DCIWCRNLCDDMQZ-UHFFFAOYSA-N
Canonical SMILES: [O-][n+]1ccccc1C(F)(F)CNc3nccc4oc(Cc2cccc(c2)Cl)nc34
Standard InChI: InChI=1S/C20H15ClF2N4O2/c21-14-5-3-4-13(10-14)11-17-26-18-15(29-17)7-8-24-19(18)25-12-20(22,23)16-6-1-2-9-27(16)28/h1-10H,11-12H2,(H,24,25)
Stored Murcko scaffold: n1ccc2oc(nc2c1NCCc3cccc[nH+]3)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.

1774#20248

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: 77.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 416.809 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.311; 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 · 1742