Molecule card · MolClass #20656

99

99: 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: 20656
InChIKey: WYQRAGPLMGNLNP-UHFFFAOYSA-N
Canonical SMILES: CC3=CC=C(NS(=O)(=O)Cc1ccccc1)C(=O)N3(CC(=O)NCc2nc(CN)cs2)
Standard InChI: InChI=1S/C20H23N5O4S2/c1-14-7-8-17(24-31(28,29)13-15-5-3-2-4-6-15)20(27)25(14)11-18(26)22-10-19-23-16(9-21)12-30-19/h2-8,12,24H,9-11,13,21H2,1H3,(H,22,26)
Stored Murcko scaffold: n1ccsc1CN[CH]CN2C=CC=C([CH]2)NSCc3ccccc3

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 171.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 461.561 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.237; 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 · 99