Molecule card · MolClass #20333

1859

1859: 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: 20333
InChIKey: BBSZLQMSIMSHSW-NDEPHWFRSA-N
Canonical SMILES: CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)NC(Cc2cccc(c2)C(=N)N)C(=O)N3CCN(CC3)C(=O)CCN=C(N)N
Standard InChI: InChI=1S/C33H50N8O4S/c1-20(2)25-18-26(21(3)4)30(27(19-25)22(5)6)46(44,45)39-28(17-23-8-7-9-24(16-23)31(34)35)32(43)41-14-12-40(13-15-41)29(42)10-11-38-33(36)37/h7-9,16,18-22,28,39H,10-15,17H2,1-6H3,(H3,34,35)(H4,36,37,38)/t28-/m0/s1
Stored Murcko scaffold: [N]1CCN([CH]C(NSc2ccccc2)Cc3ccccc3)CC1

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.

955#19444
1857#20331
1862#20336
1873#20347
3044#21463
3053#21472
3428#21829
3544#21943
4577#22917
4690#23023

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 209.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 654.869 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.767; 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 · 1859