Molecule card · MolClass #19136

626

626: 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: 19136
InChIKey: YQUCYDWNYGQJCS-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)CNC(=O)c1ccc(C)c(c1)c2ccc3c(C)cc(nc3(c2))Oc4ccc(cc4)C(=N)N
Standard InChI: InChI=1S/C29H28N4O4/c1-4-36-27(34)16-32-29(35)21-6-5-17(2)24(14-21)20-9-12-23-18(3)13-26(33-25(23)15-20)37-22-10-7-19(8-11-22)28(30)31/h5-15H,4,16H2,1-3H3,(H3,30,31)(H,32,35)
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.

628#19138
650#19160
4961#23281

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 127.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 496.558 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.289; 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 · 626