Molecule card · MolClass #20624

2160

2160: 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: 20624
InChIKey: VWFMDHVHOZARLY-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)OC(=O)N(CCOc1cccc(c1)NS(=O)(=O)c2ccccc2)c3ccncc3
Standard InChI: InChI=1S/C24H27N3O5S/c1-24(2,3)32-23(28)27(20-12-14-25-15-13-20)16-17-31-21-9-7-8-19(18-21)26-33(29,30)22-10-5-4-6-11-22/h4-15,18,26H,16-17H2,1-3H3
Stored Murcko scaffold: n1ccc([N]CCOc2cccc(c2)NSc3ccccc3)cc1

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.

4445#22790

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 469.555 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.057; 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 · 2160