Molecule card · MolClass #22931

4591

4591: 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: 22931
InChIKey: IOTMESNHTFSKOB-RJGXRXQPSA-N
Canonical SMILES: N=C(N)NCCCC(NC(=O)C(CC(N)=O)NC(=O)C(Cc1ccccc1)NS(=O)(=O)Cc2ccccc2)C(=O)c3nccs3
Standard InChI: InChI=1S/C29H36N8O6S2/c30-24(38)17-22(26(40)35-21(12-7-13-34-29(31)32)25(39)28-33-14-15-44-28)36-27(41)23(16-19-8-3-1-4-9-19)37-45(42,43)18-20-10-5-2-6-11-20/h1-6,8-11,14-15,21-23,37H,7,12-13,16-18H2,(H2,30,38)(H,35,40)(H,36,41)(H4,31,32,34)/t21-,22-,23+/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
4721#23053

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 21; CDK 2.12 · 2026-08-19
Topological polar surface area: 275.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 656.779 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.085; 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 · 4591