Molecule card · MolClass #20370

1899

1899: 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: 20370
InChIKey: QIEQHELVMOSWLZ-YSSFQJQWSA-N
Canonical SMILES: CC(C)CC(NC(=O)NCc1ccc(c(c1)Cl)Cl)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)c2nccs2
Standard InChI: InChI=1S/C26H36Cl2N8O4S/c1-14(2)11-20(36-26(40)33-13-16-6-7-17(27)18(28)12-16)23(39)34-15(3)22(38)35-19(5-4-8-32-25(29)30)21(37)24-31-9-10-41-24/h6-7,9-10,12,14-15,19-20H,4-5,8,11,13H2,1-3H3,(H,34,39)(H,35,38)(H4,29,30,32)(H2,33,36,40)/t15-,19-,20-/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]CN[CH]CN[CH]NCc2ccccc2

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.

866#19371
1037#19526
1902#20373
2054#20522
2069#20537
2071#20539
4053#22413
4703#23036

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 20; CDK 2.12 · 2026-08-19
Topological polar surface area: 219.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 627.588 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.127; 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 · 1899