Molecule card · MolClass #21926

3527

3527: 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: 21926
InChIKey: UAUACFOAEMSSGJ-UHFFFAOYSA-N
Canonical SMILES: CN3CC(C)(COc1ccc(cc1)C(=N)N)Oc2cc(ccc23)N(Cc4ccccc4)C(=O)CCC(=O)O
Standard InChI: InChI=1S/C29H32N4O5/c1-29(19-37-23-11-8-21(9-12-23)28(30)31)18-32(2)24-13-10-22(16-25(24)38-29)33(26(34)14-15-27(35)36)17-20-6-4-3-5-7-20/h3-13,16H,14-15,17-19H2,1-2H3,(H3,30,31)(H,35,36)
Stored Murcko scaffold: [N](c1ccc2NCC(Oc2c1)COc3ccccc3)Cc4ccccc4

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.

3446#21846
3452#21852
3521#21920

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: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 129.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 516.589 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.323; 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 · 3527