Molecule card · MolClass #19488

914

914: 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: 19488
InChIKey: VHDSIUDQBOQQLE-UHFFFAOYSA-N
Canonical SMILES: CC4=CC=C(NS(=O)(=O)Cc1ccccc1)C(=O)N4(CC(=O)NCc2cc(ccc2n3cnnn3)Cl)
Standard InChI: InChI=1S/C23H22ClN7O4S/c1-16-7-9-20(27-36(34,35)14-17-5-3-2-4-6-17)23(33)30(16)13-22(32)25-12-18-11-19(24)8-10-21(18)31-15-26-28-29-31/h2-11,15,27H,12-14H2,1H3,(H,25,32)
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.

4974#23294

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: 527.985 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.962; 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 · 914