Molecule card · MolClass #18806

291

291: 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: 18806
InChIKey: JCNLZVRNXSDYLN-ZVAWYAOSSA-N
Canonical SMILES: CN(CC(=O)NC(C=O)CCCN=C(N)N)C(=O)C(CCCN=C(N)N)NS(=O)(=O)Cc1ccccc1
Standard InChI: InChI=1S/C22H37N9O5S/c1-31(13-19(33)29-17(14-32)9-5-11-27-21(23)24)20(34)18(10-6-12-28-22(25)26)30-37(35,36)15-16-7-3-2-4-8-16/h2-4,7-8,14,17-18,30H,5-6,9-13,15H2,1H3,(H,29,33)(H4,23,24,27)(H4,25,26,28)/t17?,18-/m0/s1
Stored Murcko scaffold: c1ccccc1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 19; CDK 2.12 · 2026-08-19
Topological polar surface area: 249.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 539.653 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.325; 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 · 291