Molecule card · MolClass #21556

3138

3138: 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: 21556
InChIKey: XHQQGQFQAWEVIF-UHFFFAOYSA-N
Canonical SMILES: CS(=O)(=O)c6ccccc6(c5ccc4c(CCCN4(C(=O)c3cc(nn3(c1ccc2onc(N)c2(c1)))C(F)(F)F))c5)
Standard InChI: InChI=1S/C28H22F3N5O4S/c1-41(38,39)24-7-3-2-6-19(24)16-8-10-21-17(13-16)5-4-12-35(21)27(37)22-15-25(28(29,30)31)33-36(22)18-9-11-23-20(14-18)26(32)34-40-23/h2-3,6-11,13-15H,4-5,12H2,1H3,(H2,32,34)
Stored Murcko scaffold: n1oc2ccc(cc2c1)-n3nccc3[CH]N4c5ccc(cc5CCC4)-c6ccccc6

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.

3136#21554

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 132.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 581.568 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.42; 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 · 3138