Molecule card · MolClass #22286

3919

3919: 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: 22286
InChIKey: WGEGXJPYFSZDMU-IZLXSDGUSA-N
Canonical SMILES: COc2cc(ccc2(OCc1ccccc1))C(Nc3ccc(cc3)C(=N)N)C(=O)NC(C(=O)O)c4ccccc4
Standard InChI: InChI=1S/C31H30N4O5/c1-39-26-18-23(14-17-25(26)40-19-20-8-4-2-5-9-20)27(34-24-15-12-22(13-16-24)29(32)33)30(36)35-28(31(37)38)21-10-6-3-7-11-21/h2-18,27-28,34H,19H2,1H3,(H3,32,33)(H,35,36)(H,37,38)/t27-,28+/m1/s1
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.

1686#20160
1690#20164

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 146.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 538.595 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.088; 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 · 3919