Molecule card · MolClass #20251

1777

1777: 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: 20251
InChIKey: OBEJFOHWQWJNIL-UHFFFAOYSA-N
Canonical SMILES: COc2cc(ccc2(OCc1ccccc1))C(Nc3ccc(cc3)C(=N)N)C(=O)O
Standard InChI: InChI=1S/C23H23N3O4/c1-29-20-13-17(9-12-19(20)30-14-15-5-3-2-4-6-15)21(23(27)28)26-18-10-7-16(8-11-18)22(24)25/h2-13,21,26H,14H2,1H3,(H3,24,25)(H,27,28)
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.

1694#20168
1786#20260
3758#22136

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 117.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 405.447 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.341; 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 · 1777