Molecule card · MolClass #20253

1779

1779: 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: 20253
InChIKey: MYXDQJCUFNEXCT-UHFFFAOYSA-N
Canonical SMILES: CCOc1cc(cc(c1)C(Nc2ccc(cc2)C(=N)N)C(=O)O)OC3CCN(CC3)S(C)(=O)=O
Standard InChI: InChI=1S/C23H30N4O6S/c1-3-32-19-12-16(21(23(28)29)26-17-6-4-15(5-7-17)22(24)25)13-20(14-19)33-18-8-10-27(11-9-18)34(2,30)31/h4-7,12-14,18,21,26H,3,8-11H2,1-2H3,(H3,24,25)(H,28,29)
Stored Murcko scaffold: O(c1cccc(c1)CNc2ccccc2)C3CCNCC3

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.

4276#22628

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 163.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 490.574 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.312; 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 · 1779