Molecule card · MolClass #20168

1694

1694: 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: 20168
InChIKey: YPLDWUAEABIXKN-UHFFFAOYSA-N
Canonical SMILES: COc2cc(ccc2(OCc1ccccc1))CNc3ccc(cc3)C(=N)N
Standard InChI: InChI=1S/C22H23N3O2/c1-26-21-13-17(14-25-19-10-8-18(9-11-19)22(23)24)7-12-20(21)27-15-16-5-3-2-4-6-16/h2-13,25H,14-15H2,1H3,(H3,23,24)
Stored Murcko scaffold: O(c1ccc(cc1)CNc2ccccc2)Cc3ccccc3

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.

1777#20251
1786#20260
3758#22136

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 361.438 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.26; 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 · 1694