Molecule card · MolClass #23294

4974

4974: 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: 23294
InChIKey: ZGHFGLSIHKWXQY-UHFFFAOYSA-N
Canonical SMILES: CC4=CC=C(NS(=O)(=O)Cc1ccccc1)C(=O)N4(CC(=O)NCc2ccccc2n3cnnn3)
Standard InChI: InChI=1S/C23H23N7O4S/c1-17-11-12-20(26-35(33,34)15-18-7-3-2-4-8-18)23(32)29(17)14-22(31)24-13-19-9-5-6-10-21(19)30-16-25-27-28-30/h2-12,16,26H,13-15H2,1H3,(H,24,31)
Stored Murcko scaffold: n1ncn(n1)-c2ccccc2CN[CH]CN3C=CC=C([CH]3)NSCc4ccccc4

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.

914#19488

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 147.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 493.54 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.34; 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 · 4974