Molecule card · MolClass #22908

4568

4568: 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: 22908
InChIKey: HCKRPPGEUVWKLE-UHFFFAOYSA-N
Canonical SMILES: CCOc1cc(cc(c1)C(Nc2ccc(cc2)C(=N)N)C(=O)O)c3ccccc3
Standard InChI: InChI=1S/C23H23N3O3/c1-2-29-20-13-17(15-6-4-3-5-7-15)12-18(14-20)21(23(27)28)26-19-10-8-16(9-11-19)22(24)25/h3-14,21,26H,2H2,1H3,(H3,24,25)(H,27,28)
Stored Murcko scaffold: c1ccc(cc1)NCc2cccc(c2)-c3ccccc3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 389.448 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.347; 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 · 4568