Molecule card · MolClass #20539

2071

2071: 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: 20539
InChIKey: MGDHZAAGZWEIJU-CCMRYFRJSA-N
Canonical SMILES: CC(C)C(NC(=O)C(CC(N)=O)NC(=O)NC(C)c1ccc(cc1)Br)C(=O)NC(CCCNC(=N)N)C(=O)c2nccs2
Standard InChI: InChI=1S/C27H38BrN9O5S/c1-14(2)21(24(41)35-18(5-4-10-33-26(30)31)22(39)25-32-11-12-43-25)37-23(40)19(13-20(29)38)36-27(42)34-15(3)16-6-8-17(28)9-7-16/h6-9,11-12,14-15,18-19,21H,4-5,10,13H2,1-3H3,(H2,29,38)(H,35,41)(H,37,40)(H4,30,31,33)(H2,34,36,42)/t15-,18+,19+,21+/m1/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
4053#22413
4703#23036

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 8; CDK 2.12 · 2026-08-19
Rotatable bonds: 21; CDK 2.12 · 2026-08-19
Topological polar surface area: 262.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 680.619 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.816; 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 · 2071