Molecule card · MolClass #20294

1820

1820: 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: 20294
InChIKey: QSSWSEQPKCCATQ-VQTJNVASSA-N
Canonical SMILES: NC(Cc1ccccc1)C(O)CNS(=O)(=O)c2ccc3ccccc3(c2)
Standard InChI: InChI=1S/C20H22N2O3S/c21-19(12-15-6-2-1-3-7-15)20(23)14-22-26(24,25)18-11-10-16-8-4-5-9-17(16)13-18/h1-11,13,19-20,22-23H,12,14,21H2/t19-,20+/m0/s1
Stored Murcko scaffold: S(NCCCCc1ccccc1)c2ccc3ccccc3c2

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 370.467 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.594; 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 · 1820