Molecule card · MolClass #21211

2783

2783: 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: 21211
InChIKey: GKIMFPDOQSVZBN-UHFFFAOYSA-N
Canonical SMILES: COC(=O)CC(CCc1ccc(cc1)NS(=O)(=O)c2ccccc2)c3cccc(c3)C(=N)N
Standard InChI: InChI=1S/C25H27N3O4S/c1-32-24(29)17-20(19-6-5-7-21(16-19)25(26)27)13-10-18-11-14-22(15-12-18)28-33(30,31)23-8-3-2-4-9-23/h2-9,11-12,14-16,20,28H,10,13,17H2,1H3,(H3,26,27)
Stored Murcko scaffold: S(Nc1ccc(cc1)CCCc2ccccc2)c3ccccc3

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 130.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 465.567 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.76; 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 · 2783