Molecule card · MolClass #21472

3053

3053: 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: 21472
InChIKey: WVAPDSKWUGJHOT-DEOSSOPVSA-N
Canonical SMILES: CCC(C)(C)c1ccc(cc1)S(=O)(=O)NC(Cc2cccc(c2)C(=N)N)C(=O)N3CCN(CC3)C(=O)CCN=C(N)N
Standard InChI: InChI=1S/C29H42N8O4S/c1-4-29(2,3)22-8-10-23(11-9-22)42(40,41)35-24(19-20-6-5-7-21(18-20)26(30)31)27(39)37-16-14-36(15-17-37)25(38)12-13-34-28(32)33/h5-11,18,24,35H,4,12-17,19H2,1-3H3,(H3,30,31)(H4,32,33,34)/t24-/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
1859#20333
1862#20336
1873#20347
3044#21463
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: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 209.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 598.762 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.36; 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 · 3053