Molecule card · MolClass #22399

4039

4039: 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: 22399
InChIKey: MLNSGAWUUMWNBW-MRXNPFEDSA-N
Canonical SMILES: COCCOCC(NC(=O)c1ccc(Cl)s1)C(=O)Nc2ccc(c(C)c2)N3CCOCC3(=O)
Standard InChI: InChI=1S/C22H26ClN3O6S/c1-14-11-15(3-4-17(14)26-7-8-31-13-20(26)27)24-21(28)16(12-32-10-9-30-2)25-22(29)18-5-6-19(23)33-18/h3-6,11,16H,7-10,12-13H2,1-2H3,(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
4269#22621
4356#22705
4389#22737
4906#23229
4907#23230
4908#23231

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 134.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 495.978 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.091; 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 · 4039