Molecule card · MolClass #21544

3126

3126: 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: 21544
InChIKey: UAIGJMNMKWFEGL-AREMUKBSSA-N
Canonical SMILES: COc1ccc(cc1)n7nc(Cn2ncnn2)c6CCN(c3ccc(cc3)c5ccccc5(CN4CCC(O)C4))C(=O)c67
Standard InChI: InChI=1S/C32H32N8O3/c1-43-27-12-10-25(11-13-27)40-31-29(30(35-40)20-39-34-21-33-36-39)15-17-38(32(31)42)24-8-6-22(7-9-24)28-5-3-2-4-23(28)18-37-16-14-26(41)19-37/h2-13,21,26,41H,14-20H2,1H3/t26-/m1/s1
Stored Murcko scaffold: n1nn(nc1)Cc2nn(-c3ccccc3)c4[CH]N(c5ccc(cc5)-c6ccccc6CN7CCCC7)CCc24

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 114.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 576.649 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.102; 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 · 3126