Molecule card · MolClass #22772

4425

4425: 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: 22772
InChIKey: SOMOZKYUYBKOLN-UHFFFAOYSA-N
Canonical SMILES: CS(=O)(=O)c5ccccc5(c4ccc(NC(=O)c3cc(nn3(c1cccc(c1)c2nnc(N)s2))C(F)(F)F)c(F)c4)
Standard InChI: InChI=1S/C26H18F4N6O3S2/c1-41(38,39)21-8-3-2-7-17(21)14-9-10-19(18(27)12-14)32-23(37)20-13-22(26(28,29)30)35-36(20)16-6-4-5-15(11-16)24-33-34-25(31)40-24/h2-13H,1H3,(H2,31,34)(H,32,37)
Stored Murcko scaffold: n1nc(sc1)-c2cccc(c2)-n3nccc3[CH]Nc4ccc(cc4)-c5ccccc5

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 169.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 602.586 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.056; 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 · 4425