Molecule card · MolClass #19521

1032

1032: 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: 19521
InChIKey: PFOXVVFRJCZIDL-SANMLTNESA-N
Canonical SMILES: COc1ccc2ccc(cc2(c1))S(=O)(=O)N(Cc3cccs3)C5CCN(Cc4cccc(c4)C(=N)N)C5(=O)
Standard InChI: InChI=1S/C28H28N4O4S2/c1-36-23-9-7-20-8-10-25(16-22(20)15-23)38(34,35)32(18-24-6-3-13-37-24)26-11-12-31(28(26)33)17-19-4-2-5-21(14-19)27(29)30/h2-10,13-16,26H,11-12,17-18H2,1H3,(H3,29,30)/t26-/m0/s1
Stored Murcko scaffold: s1cccc1CN(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: 3.948; 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 · 1032