Molecule card · MolClass #19153

643

643: 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: 19153
InChIKey: PKWZPPLXHJULQB-UHFFFAOYSA-N
Canonical SMILES: NCc1ccc(cc1)CNC(=O)CCC(=O)NCc2ccc(cc2)CNC(=O)CCC(=O)NCc3ccc(CN)cc3
Standard InChI: InChI=1S/C32H40N6O4/c33-17-23-1-5-25(6-2-23)19-35-29(39)13-15-31(41)37-21-27-9-11-28(12-10-27)22-38-32(42)16-14-30(40)36-20-26-7-3-24(18-34)4-8-26/h1-12H,13-22,33-34H2,(H,35,39)(H,36,40)(H,37,41)(H,38,42)
Stored Murcko scaffold: c1ccc(cc1)CN[CH]CC[CH]NCc2ccc(cc2)CN[CH]CC[CH]NCc3ccccc3

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.

2396#20844

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 20; CDK 2.12 · 2026-08-19
Topological polar surface area: 168.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 572.699 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.802; 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 · 643