Molecule card · MolClass #22660

4309

4309: 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: 22660
InChIKey: HYMDGDBTGZXQST-VNDOHOEKSA-N
Canonical SMILES: CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CCCCCN)C(=O)NC(CC2CCCCC2)C(O)c3nccs3
Standard InChI: InChI=1S/C33H51N5O4S/c1-23(2)20-27(31(41)37-26(21-24-12-6-3-7-13-24)30(40)33-35-18-19-43-33)38-32(42)28(22-25-14-8-4-9-15-25)36-29(39)16-10-5-11-17-34/h4,8-9,14-15,18-19,23-24,26-28,30,40H,3,5-7,10-13,16-17,20-22,34H2,1-2H3,(H,36,39)(H,37,41)(H,38,42)/t26-,27-,28-,30+/m0/s1
Stored Murcko scaffold: n1ccsc1CC(N[CH]CN[CH]CCc2ccccc2)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.

591#19101
2373#20821

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 21; CDK 2.12 · 2026-08-19
Topological polar surface area: 174.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 613.856 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.685; 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 · 4309