Molecule card · MolClass #21723

3316

3316: 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: 21723
InChIKey: UEHUUGPRNMGESG-UHFFFAOYSA-N
Canonical SMILES: CN3C(=O)C(Cc1ccc(cc1)C(=N)N)=Nc2cc(ccc23)C4(CC4)C(=O)N5CCCC5
Standard InChI: InChI=1S/C25H27N5O2/c1-29-21-9-8-18(25(10-11-25)24(32)30-12-2-3-13-30)15-19(21)28-20(23(29)31)14-16-4-6-17(7-5-16)22(26)27/h4-9,15H,2-3,10-14H2,1H3,(H3,26,27)
Stored Murcko scaffold: n1cc(nc2cc(ccc12)C3([CH]N4CCCC4)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.

641#19151
2399#20847

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 429.515 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.296; 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 · 3316