Molecule card · MolClass #19539

1050

1050: 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: 19539
InChIKey: HNEAWVZXDQKQPL-SANMLTNESA-N
Canonical SMILES: COc1ccc2ccc(cc2(c1))S(=O)(=O)N(Cc3ccsc3)C5CCN(Cc4cccc(c4)C(=N)N)C5(=O)
Standard InChI: InChI=1S/C28H28N4O4S2/c1-36-24-7-5-21-6-8-25(15-23(21)14-24)38(34,35)32(17-20-10-12-37-18-20)26-9-11-31(28(26)33)16-19-3-2-4-22(13-19)27(29)30/h2-8,10,12-15,18,26H,9,11,16-17H2,1H3,(H3,29,30)/t26-/m0/s1
Stored Murcko scaffold: s1ccc(c1)CN(Sc2ccc3ccccc3c2)C4[CH]N(Cc5ccccc5)CC4

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 153.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 548.68 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.278; 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 · 1050