Molecule card · MolClass #21560

3142

3142: 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: 21560
InChIKey: HYAFCDGYRQSGGV-MRLUPLGUSA-N
Canonical SMILES: CCC(C)C(NC(=O)C(Cc1ccccc1)NS(=O)(=O)Cc2ccccc2)C(=O)NC(CCCNC(=N)N)C(=O)c3nccs3
Standard InChI: InChI=1S/C31H41N7O5S2/c1-3-21(2)26(29(41)36-24(15-10-16-35-31(32)33)27(39)30-34-17-18-44-30)37-28(40)25(19-22-11-6-4-7-12-22)38-45(42,43)20-23-13-8-5-9-14-23/h4-9,11-14,17-18,21,24-26,38H,3,10,15-16,19-20H2,1-2H3,(H,36,41)(H,37,40)(H4,32,33,35)/t21-,24-,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
3327#21734
3335#21741
4334#22684
4591#22931
4721#23053

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 21; CDK 2.12 · 2026-08-19
Topological polar surface area: 232.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 655.835 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.92; 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 · 3142