Molecule card · MolClass #20167

1693

1693: 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: 20167
InChIKey: ITGDBUIAXWXUNV-CYXNTTPDSA-N
Canonical SMILES: CNC(Cc1ccccc1)C(=O)N5CCCC5(C(=O)NC(Cc2cccc(c2)C(=N)N)C(=O)c4nc3ccccc3s4)
Standard InChI: InChI=1S/C32H34N6O3S/c1-35-25(18-20-9-3-2-4-10-20)32(41)38-16-8-14-26(38)30(40)36-24(19-21-11-7-12-22(17-21)29(33)34)28(39)31-37-23-13-5-6-15-27(23)42-31/h2-7,9-13,15,17,24-26,35H,8,14,16,18-19H2,1H3,(H3,33,34)(H,36,40)/t24-,25-,26+/m1/s1
Stored Murcko scaffold: n1c(sc2ccccc12)[CH]C(N[CH]C3N([CH]CCc4ccccc4)CCC3)Cc5ccccc5

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.

1687#20161
2949#21368
2957#21376

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 169.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 582.718 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.374; 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 · 1693