Molecule card · MolClass #20421

1950

1950: 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: 20421
InChIKey: LXAASMXDKITPJA-XMMPIXPASA-N
Canonical SMILES: COc1ccc(cc1)n6nc(C(=O)O)c5CCN(c2ccc(cc2)c4ccccc4(CN3CCC(O)C3))C(=O)c56
Standard InChI: InChI=1S/C31H30N4O5/c1-40-25-12-10-23(11-13-25)35-29-27(28(32-35)31(38)39)15-17-34(30(29)37)22-8-6-20(7-9-22)26-5-3-2-4-21(26)18-33-16-14-24(36)19-33/h2-13,24,36H,14-19H2,1H3,(H,38,39)/t24-/m1/s1
Stored Murcko scaffold: n1cc2c([CH]N(c3ccc(cc3)-c4ccccc4CN5CCCC5)CC2)n1-c6ccccc6

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.

1905#20376
1935#20406
1943#20414
1946#20417
1948#20419
1951#20422
1956#20427
3090#21508
3096#21514
3137#21555
4289#22641
4924#23246

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 538.595 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.978; 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 · 1950