Molecule card · MolClass #19757

1268

1268: 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: 19757
InChIKey: BFZGXDQRNDBWEM-SFHVURJKSA-N
Canonical SMILES: COc1ccc2ccc(cc2(c1))S(=O)(=O)NC(CCCCN)C(=O)c3nccs3
Standard InChI: InChI=1S/C20H23N3O4S2/c1-27-16-7-5-14-6-8-17(13-15(14)12-16)29(25,26)23-18(4-2-3-9-21)19(24)20-22-10-11-28-20/h5-8,10-13,18,23H,2-4,9,21H2,1H3/t18-/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]CNSc2ccc3ccccc3c2

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: 6; 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: 148 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 433.547 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.019; 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 · 1268