Molecule card · MolClass #21142

2714

2714: 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: 21142
InChIKey: UWOLGNVHETVCHA-FTJBHMTQSA-N
Canonical SMILES: Cc4cc(N)nc(C)c4(CNC(=O)C3CCCN3(C(=O)C(Cc1ccc(c(c1)Cl)Cl)NS(=O)(=O)Cc2ccccc2))
Standard InChI: InChI=1S/C29H33Cl2N5O4S/c1-18-13-27(32)34-19(2)22(18)16-33-28(37)26-9-6-12-36(26)29(38)25(15-21-10-11-23(30)24(31)14-21)35-41(39,40)17-20-7-4-3-5-8-20/h3-5,7-8,10-11,13-14,25-26,35H,6,9,12,15-17H2,1-2H3,(H2,32,34)(H,33,37)/t25-,26+/m1/s1
Stored Murcko scaffold: n1cccc(c1)CN[CH]C2N([CH]C(NSCc3ccccc3)Cc4ccccc4)CCC2

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.

1104#19593
1147#19636

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 142.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 618.576 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.294; 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 · 2714