Molecule card · MolClass #21485

3066

3066: 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: 21485
InChIKey: ZWQVDURIYFGIDM-UHFFFAOYSA-N
Canonical SMILES: C#Cc1cc(cc(c1)C(Nc2ccc(cc2)C(N)=N)C(=O)O)OC3CCOCC3
Standard InChI: InChI=1S/C22H23N3O4/c1-2-14-11-16(13-19(12-14)29-18-7-9-28-10-8-18)20(22(26)27)25-17-5-3-15(4-6-17)21(23)24/h1,3-6,11-13,18,20,25H,7-10H2,(H3,23,24)(H,26,27)
Stored Murcko scaffold: O(c1cccc(c1)CNc2ccccc2)C3CCOCC3

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.

1784#20258
1788#20262
3930#22297

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 117.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 393.437 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.835; 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 · 3066