Molecule card · MolClass #23288

4968

4968: 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: 23288
InChIKey: SSYPATBDYOCKHJ-UHFFFAOYSA-N
Canonical SMILES: CS(=O)(=O)N1CCN(CC1)C(=O)C(Cc2cccc(c2)C(=N)N)NS(=O)(=O)c4cccc3ccccc34
Standard InChI: InChI=1S/C25H29N5O5S2/c1-36(32,33)30-14-12-29(13-15-30)25(31)22(17-18-6-4-9-20(16-18)24(26)27)28-37(34,35)23-11-5-8-19-7-2-3-10-21(19)23/h2-11,16,22,28H,12-15,17H2,1H3,(H3,26,27)
Stored Murcko scaffold: S(NC([CH]N1CCNCC1)Cc2ccccc2)c3cccc4ccccc34

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 170.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 543.661 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.269; 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 · 4968