Molecule card · MolClass #19635

1146

1146: 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: 19635
InChIKey: DPAUUXUZXKZLOZ-FTJBHMTQSA-N
Canonical SMILES: O=C(NCc1ccccc1)C4CCCN4(C(=O)C(Cc2ccc(c(c2)Cl)Cl)NS(=O)(=O)Cc3ccccc3)
Standard InChI: InChI=1S/C28H29Cl2N3O4S/c29-23-14-13-22(16-24(23)30)17-25(32-38(36,37)19-21-10-5-2-6-11-21)28(35)33-15-7-12-26(33)27(34)31-18-20-8-3-1-4-9-20/h1-6,8-11,13-14,16,25-26,32H,7,12,15,17-19H2,(H,31,34)/t25-,26+/m1/s1
Stored Murcko scaffold: S(NC([CH]N1CCCC1[CH]NCc2ccccc2)Cc3ccccc3)Cc4ccccc4

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.

1094#19583

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: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 103.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 574.521 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.883; 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 · 1146