Molecule card · MolClass #20537

2069

2069: 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: 20537
InChIKey: QKIKHWOCEVLRKJ-QNWVGRARSA-N
Canonical SMILES: CC(C)CC(NC(=O)NCc1ccc(c(c1)Cl)Cl)C(=O)NC(C(=O)NC(CCCNC(=N)N)C(=O)c2nccs2)C(C)(C)C
Standard InChI: InChI=1S/C29H42Cl2N8O4S/c1-16(2)13-21(38-28(43)36-15-17-8-9-18(30)19(31)14-17)24(41)39-23(29(3,4)5)25(42)37-20(7-6-10-35-27(32)33)22(40)26-34-11-12-44-26/h8-9,11-12,14,16,20-21,23H,6-7,10,13,15H2,1-5H3,(H,37,42)(H,39,41)(H4,32,33,35)(H2,36,38,43)/t20-,21-,23+/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
1899#20370
1902#20373
2054#20522
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: 21; CDK 2.12 · 2026-08-19
Topological polar surface area: 219.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 669.668 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.177; 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 · 2069