Molecule card · MolClass #20217

1743

1743: 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: 20217
InChIKey: FUBQFHITWDEUOJ-UHFFFAOYSA-N
Canonical SMILES: [O-][n+]1ccccc1C(F)(F)CNc4nccc5oc(Cc2ccccc2n3cnnn3)nc45
Standard InChI: InChI=1S/C21H16F2N8O2/c22-21(23,17-7-3-4-10-31(17)32)12-25-20-19-16(8-9-24-20)33-18(27-19)11-14-5-1-2-6-15(14)30-13-26-28-29-30/h1-10,13H,11-12H2,(H,24,25)
Stored Murcko scaffold: n1ncn(n1)-c2ccccc2Cc3nc4c(nccc4o3)NCCc5cccc[nH+]5

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: 6; 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: 121.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 450.402 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.443; 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 · 1743