Molecule card · MolClass #22359

3994

3994: 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: 22359
InChIKey: GNDOAXCVKPOVTI-UHFFFAOYSA-N
Canonical SMILES: COc1ccc2ccc(cc2(c1))S(=O)(=O)NC(Cc4cc3c(N)nccc3s4)C(=O)N5CCC(CC5)C(C)=O
Standard InChI: InChI=1S/C28H30N4O5S2/c1-17(33)18-8-11-32(12-9-18)28(34)25(16-22-15-24-26(38-22)7-10-30-27(24)29)31-39(35,36)23-6-4-19-3-5-21(37-2)13-20(19)14-23/h3-7,10,13-15,18,25,31H,8-9,11-12,16H2,1-2H3,(H2,29,30)
Stored Murcko scaffold: n1ccc2sc(cc2c1)CC([CH]N3CCCCC3)NSc4ccc5ccccc5c4

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.

807#19314
2446#20893
2599#21031

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; 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: 168.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 566.695 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.577; 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 · 3994