Molecule card · MolClass #21741

3335

3335: 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: 21741
InChIKey: HNPNRIJYHXVTGR-KMDXXIMOSA-N
Canonical SMILES: N#CCC(NC(=O)C(Cc1ccccc1)NS(=O)(=O)Cc2ccccc2)C(=O)NC(CCCNC(N)=N)C(=O)c3nccs3
Standard InChI: InChI=1S/C29H34N8O5S2/c30-14-13-23(26(39)35-22(12-7-15-34-29(31)32)25(38)28-33-16-17-43-28)36-27(40)24(18-20-8-3-1-4-9-20)37-44(41,42)19-21-10-5-2-6-11-21/h1-6,8-11,16-17,22-24,37H,7,12-13,15,18-19H2,(H,35,39)(H,36,40)(H4,31,32,34)/t22-,23-,24+/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
4334#22684
4591#22931
4721#23053

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 20; CDK 2.12 · 2026-08-19
Topological polar surface area: 256.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 638.764 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.924; 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 · 3335