Molecule card · MolClass #22256

3888

3888: 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: 22256
InChIKey: USFZSDFTKTUYDD-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)CC3OCCN(NS(=O)(=O)c2ccc(F)cc2(F))C3(=O)
Standard InChI: InChI=1S/C20H21F2N5O5S/c21-14-5-6-17(15(22)9-14)33(30,31)26-27-7-8-32-16(20(27)29)10-18(28)25-11-12-1-3-13(4-2-12)19(23)24/h1-6,9,16,26H,7-8,10-11H2,(H3,23,24)(H,25,28)
Stored Murcko scaffold: O1CCN([CH]C1C[CH]NCc2ccccc2)NSc3ccccc3

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.

1177#19666
2694#21123
2719#21147
4238#22590

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 163.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 481.475 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.803; 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 · 3888