Molecule card · MolClass #20522

2054

2054: 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: 20522
InChIKey: TZODCMWFXOTDNK-FKBYEOEOSA-N
Canonical SMILES: CC(C)CC(NC(=O)NCc1ccc(c(c1)Cl)Cl)C(=O)NC(C(C)C)C(=O)NC(CCCNC(=N)N)C(=O)c2nccs2
Standard InChI: InChI=1S/C28H40Cl2N8O4S/c1-15(2)12-21(37-28(42)35-14-17-7-8-18(29)19(30)13-17)24(40)38-22(16(3)4)25(41)36-20(6-5-9-34-27(31)32)23(39)26-33-10-11-43-26/h7-8,10-11,13,15-16,20-22H,5-6,9,12,14H2,1-4H3,(H,36,41)(H,38,40)(H4,31,32,34)(H2,35,37,42)/t20-,21-,22-/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
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: 21; CDK 2.12 · 2026-08-19
Topological polar surface area: 219.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 655.641 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.782; 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 · 2054