Molecule card · MolClass #20160

1686

1686: 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: 20160
InChIKey: DRUZWKULMZFMLK-UHFFFAOYSA-N
Canonical SMILES: COc2cc(ccc2(OCc1ccccc1))C(Nc3ccc(cc3)C(=N)N)C(=O)NCc4ccccc4
Standard InChI: InChI=1S/C30H30N4O3/c1-36-27-18-24(14-17-26(27)37-20-22-10-6-3-7-11-22)28(30(35)33-19-21-8-4-2-5-9-21)34-25-15-12-23(13-16-25)29(31)32/h2-18,28,34H,19-20H2,1H3,(H3,31,32)(H,33,35)
Stored Murcko scaffold: O(c1ccc(cc1)C([CH]NCc2ccccc2)Nc3ccccc3)Cc4ccccc4

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.

1690#20164
3919#22286

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: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 494.585 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.007; 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 · 1686