Molecule card · MolClass #21508

3090

3090: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 21508
InChIKey: WAGIMACQVHFHAK-MUUNZHRXSA-N
Canonical SMILES: COc1ccc(cc1)n6nc(c5CCN(c2ccc(cc2)c4ccccc4(CN3CCC(O)C3))C(=O)c56)N(C)C(=O)OC(C)(C)C
Standard InChI: InChI=1S/C36H41N5O5/c1-36(2,3)46-35(44)38(4)33-31-19-21-40(34(43)32(31)41(37-33)27-14-16-29(45-5)17-15-27)26-12-10-24(11-13-26)30-9-7-6-8-25(30)22-39-20-18-28(42)23-39/h6-17,28,42H,18-23H2,1-5H3/t28-/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
1950#20421
1951#20422
1956#20427
3096#21514
3137#21555
4289#22641
4924#23246

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 623.743 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.637; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 3090