Molecule card · MolClass #19583

1094

1094: 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: 19583
InChIKey: WOQBLVJNTIATHT-FTJBHMTQSA-N
Canonical SMILES: Nc1ccc(cc1)CNC(=O)C4CCCN4(C(=O)C(Cc2ccc(c(c2)Cl)Cl)NS(=O)(=O)Cc3ccccc3)
Standard InChI: InChI=1S/C28H30Cl2N4O4S/c29-23-13-10-21(15-24(23)30)16-25(33-39(37,38)18-20-5-2-1-3-6-20)28(36)34-14-4-7-26(34)27(35)32-17-19-8-11-22(31)12-9-19/h1-3,5-6,8-13,15,25-26,33H,4,7,14,16-18,31H2,(H,32,35)/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.

1146#19635

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 129.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 589.535 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.066; 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 · 1094