Molecule card · MolClass #23281

4961

4961: 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: 23281
InChIKey: OWDGVMVOOYZAGC-UHFFFAOYSA-N
Canonical SMILES: Cc1ccccc1c2ccc3c(C)cc(nc3(c2))Oc4ccc(cc4)C(=N)N
Standard InChI: InChI=1S/C24H21N3O/c1-15-5-3-4-6-20(15)18-9-12-21-16(2)13-23(27-22(21)14-18)28-19-10-7-17(8-11-19)24(25)26/h3-14H,1-2H3,(H3,25,26)
Stored Murcko scaffold: n1c(Oc2ccccc2)ccc3ccc(cc13)-c4ccccc4

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.

626#19136
628#19138
650#19160

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 367.444 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.758; 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 · 4961