Molecule card · MolClass #22737

4389

4389: 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: 22737
InChIKey: CAINJQZABOHLSW-MRXNPFEDSA-N
Canonical SMILES: CC(C)CC(NC(=O)c1ccc(Cl)s1)C(=O)Nc2ccc(c(C)c2)N3CCOCC3(=O)
Standard InChI: InChI=1S/C22H26ClN3O4S/c1-13(2)10-16(25-22(29)18-6-7-19(23)31-18)21(28)24-15-4-5-17(14(3)11-15)26-8-9-30-12-20(26)27/h4-7,11,13,16H,8-10,12H2,1-3H3,(H,24,28)(H,25,29)/t16-/m1/s1
Stored Murcko scaffold: O1C[CH]N(c2ccc(cc2)N[CH]CN[CH]c3sccc3)CC1

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.

1717#20191
1724#20198
1725#20199
1726#20200
1727#20201
1728#20202
1729#20203
2922#21341
2942#21361
2943#21362
3343#21749
3923#22290
4039#22399
4269#22621
4356#22705
4906#23229
4907#23230
4908#23231

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 115.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 463.979 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.329; 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 · 4389