Molecule card · MolClass #23053

4721

4721: 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: 23053
InChIKey: UKTWXNRRUKGLCW-NXCFDTQHSA-N
Canonical SMILES: CC(C)(C)CC(NC(=O)C(Cc1ccccc1)NS(=O)(=O)Cc2ccccc2)C(=O)NC(CCCN=C(N)N)C(=O)c3nccs3
Standard InChI: InChI=1S/C32H43N7O5S2/c1-32(2,3)20-26(29(42)37-24(15-10-16-36-31(33)34)27(40)30-35-17-18-45-30)38-28(41)25(19-22-11-6-4-7-12-22)39-46(43,44)21-23-13-8-5-9-14-23/h4-9,11-14,17-18,24-26,39H,10,15-16,19-21H2,1-3H3,(H,37,42)(H,38,41)(H4,33,34,36)/t24-,25+,26-/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]CN[CH]C(NSCc2ccccc2)Cc3ccccc3

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.

2127#20594
3142#21560
3327#21734
3335#21741
4334#22684
4591#22931

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: 20; CDK 2.12 · 2026-08-19
Topological polar surface area: 235.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 669.861 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.076; 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 · 4721