Molecule card · MolClass #19137

627

627: 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: 19137
InChIKey: FXSYQODCNXHQNQ-UHFFFAOYSA-N
Canonical SMILES: CN3C(=O)C(Cc1ccc(cc1)C(=N)N)=Nc2cc(ccc23)C4(CC4)N(C(=O)CC(=O)O)C5CCCC5
Standard InChI: InChI=1S/C28H31N5O4/c1-32-23-11-10-19(28(12-13-28)33(20-4-2-3-5-20)24(34)16-25(35)36)15-21(23)31-22(27(32)37)14-17-6-8-18(9-7-17)26(29)30/h6-11,15,20H,2-5,12-14,16H2,1H3,(H3,29,30)(H,35,36)
Stored Murcko scaffold: n1cc(nc2cc(ccc12)C3([N]C4CCCC4)CC3)Cc5ccccc5

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 140.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 501.578 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.723; 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 · 627