Molecule card · MolClass #22575

4223

4223: 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: 22575
InChIKey: WWAIEGHGWBOXJL-UHFFFAOYSA-N
Canonical SMILES: CC3=CN=C(NCCc1ccccc1)C(=O)N3(CC(=O)NCc2cc(ccc2(CN))Cl)
Standard InChI: InChI=1S/C23H26ClN5O2/c1-16-13-28-22(26-10-9-17-5-3-2-4-6-17)23(31)29(16)15-21(30)27-14-19-11-20(24)8-7-18(19)12-25/h2-8,11,13H,9-10,12,14-15,25H2,1H3,(H,26,28)(H,27,30)
Stored Murcko scaffold: N=1C=CN([CH]C1NCCc2ccccc2)C[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.

1217#19706
2737#21165
3311#21720
4443#22788

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 439.939 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.302; 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 · 4223