Molecule card · MolClass #20164

1690

1690: 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: 20164
InChIKey: XBTPFPWYGMNPPA-UHFFFAOYSA-N
Canonical SMILES: CCOc2cc(ccc2(OCc1ccccc1))C(Nc3ccc(cc3)C(=N)N)C(=O)NCc4ccccc4
Standard InChI: InChI=1S/C31H32N4O3/c1-2-37-28-19-25(15-18-27(28)38-21-23-11-7-4-8-12-23)29(31(36)34-20-22-9-5-3-6-10-22)35-26-16-13-24(14-17-26)30(32)33/h3-19,29,35H,2,20-21H2,1H3,(H3,32,33)(H,34,36)
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
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: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 508.612 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.43; 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 · 1690