Molecule card · MolClass #20226

1752

1752: 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: 20226
InChIKey: GFXFOCFFDUYUAQ-UHFFFAOYSA-N
Canonical SMILES: FC(F)(F)CN5CCCCC5(CCNc4nccc3oc(Cc1cc(ccc1n2cncn2)Cl)nc34)
Standard InChI: InChI=1S/C24H25ClF3N7O/c25-17-4-5-19(35-15-29-14-32-35)16(11-17)12-21-33-22-20(36-21)7-9-31-23(22)30-8-6-18-3-1-2-10-34(18)13-24(26,27)28/h4-5,7,9,11,14-15,18H,1-3,6,8,10,12-13H2,(H,30,31)
Stored Murcko scaffold: n1cnn(c1)-c2ccccc2Cc3nc4c(nccc4o3)NCCC5NCCCC5

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.

1789#20263
1791#20265
1795#20269
2995#21414
3010#21429
3338#21744
4911#23233

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 519.951 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.537; 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 · 1752