Molecule card · MolClass #22413

4053

4053: 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: 22413
InChIKey: GVTZNVAHOSYMTK-PRKPZBFWSA-N
Canonical SMILES: CCC(C)C(NC(=O)C(CC(C)C)NC(=O)NCc1ccc(c(c1)Cl)Cl)C(=O)NC(CCCNC(=N)N)C(=O)c2nccs2
Standard InChI: InChI=1S/C29H42Cl2N8O4S/c1-5-17(4)23(26(42)37-21(7-6-10-35-28(32)33)24(40)27-34-11-12-44-27)39-25(41)22(13-16(2)3)38-29(43)36-15-18-8-9-19(30)20(31)14-18/h8-9,11-12,14,16-17,21-23H,5-7,10,13,15H2,1-4H3,(H,37,42)(H,39,41)(H4,32,33,35)(H2,36,38,43)/t17?,21-,22-,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
2069#20537
2071#20539
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: 22; 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: 4.351; 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 · 4053