Molecule card · MolClass #20402

1931

1931: 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: 20402
InChIKey: KZNJHGCVFBGYGX-UQBPGWFLSA-N
Canonical SMILES: CC(NC(=O)C(CCc1ccccn1)NS(=O)(=O)Cc2ccccc2)C(=O)NCc3cc(ccc3(CN))Cl
Standard InChI: InChI=1S/C27H32ClN5O4S/c1-19(26(34)31-17-22-15-23(28)11-10-21(22)16-29)32-27(35)25(13-12-24-9-5-6-14-30-24)33-38(36,37)18-20-7-3-2-4-8-20/h2-11,14-15,19,25,33H,12-13,16-18,29H2,1H3,(H,31,34)(H,32,35)/t19-,25+/m0/s1
Stored Murcko scaffold: n1ccccc1CCC([CH]NC[CH]NCc2ccccc2)NSCc3ccccc3

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.

3943#22309

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 151.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 558.094 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.353; 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 · 1931