Molecule card · MolClass #20335

1861

1861: 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: 20335
InChIKey: CYIQGJWVIMAQCK-DEOSSOPVSA-N
Canonical SMILES: NC(=N)c1cccc(c1)CC(NS(=O)(=O)c2ccc(cc2)C3CCCCC3)C(=O)N4CCNCC4
Standard InChI: InChI=1S/C26H35N5O3S/c27-25(28)22-8-4-5-19(17-22)18-24(26(32)31-15-13-29-14-16-31)30-35(33,34)23-11-9-21(10-12-23)20-6-2-1-3-7-20/h4-5,8-12,17,20,24,29-30H,1-3,6-7,13-16,18H2,(H3,27,28)/t24-/m0/s1
Stored Murcko scaffold: S(NC([CH]N1CCNCC1)Cc2ccccc2)c3ccc(cc3)C4CCCCC4

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.

1869#20343

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 136.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 497.655 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.942; 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 · 1861