Molecule card · MolClass #22583

4231

4231: 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: 22583
InChIKey: HJKZBYPFRQTEHO-UHFFFAOYSA-N
Canonical SMILES: CCN(Cc1ccccc1)C(=O)c2cc(cc(c2)Cl)OCCCON=C(N)N
Standard InChI: InChI=1S/C20H25ClN4O3/c1-2-25(14-15-7-4-3-5-8-15)19(26)16-11-17(21)13-18(12-16)27-9-6-10-28-24-20(22)23/h3-5,7-8,11-13H,2,6,9-10,14H2,1H3,(H4,22,23,24)
Stored Murcko scaffold: [N]([CH]c1ccccc1)Cc2ccccc2

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.

2623#21054
ZINC29505640#23438
22411841#42835

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 103.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 404.891 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.173; 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 · 4231