Molecule card · MolClass #22727

4379

4379: 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: 22727
InChIKey: ZWTFULMWPLLWNJ-HMMYKYKNSA-N
Canonical SMILES: COCC(Cc1cccc(c1)C(=N)N)C(C=Cc2ccccc2)NC(=O)c3ccc(cc3)c4ccccc4
Standard InChI: InChI=1S/C33H33N3O2/c1-38-23-30(22-25-11-8-14-29(21-25)32(34)35)31(20-15-24-9-4-2-5-10-24)36-33(37)28-18-16-27(17-19-28)26-12-6-3-7-13-26/h2-21,30-31H,22-23H2,1H3,(H3,34,35)(H,36,37)/b20-15+
Stored Murcko scaffold: c1ccc(cc1)C=CC(N[CH]c2ccc(cc2)-c3ccccc3)CCc4ccccc4

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.

1262#19751
1266#19755
1270#19759
1279#19768
1292#19781
1296#19785
1298#19787
1331#19820
2753#21181
2758#21186
2760#21188
2807#21235
3195#21612
4019#22380
4526#22868
4673#23007
4866#23191
5002#23319

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 503.635 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.302; 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 · 4379