Molecule card · MolClass #22803

4459

4459: 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: 22803
InChIKey: DWYHGQBSKAPHNX-BAFGFQAASA-N
Canonical SMILES: CCC(C)C(NC(=O)C(CCCCN)NC(=O)c1cc(O)ccc1(O))C(=O)NC(Cc2ccccc2)C(=O)NCCC(=O)O
Standard InChI: InChI=1S/C31H43N5O8/c1-3-19(2)27(31(44)35-24(17-20-9-5-4-6-10-20)29(42)33-16-14-26(39)40)36-30(43)23(11-7-8-15-32)34-28(41)22-18-21(37)12-13-25(22)38/h4-6,9-10,12-13,18-19,23-24,27,37-38H,3,7-8,11,14-17,32H2,1-2H3,(H,33,42)(H,34,41)(H,35,44)(H,36,43)(H,39,40)/t19?,23-,24-,27-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)[CH]NC[CH]NC[CH]NCCc2ccccc2

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.

341#18854
342#18855
343#18856
344#18857
350#18863
357#18870
367#18880
375#18888
388#18901
405#18918
410#18923
423#18936
2253#20705
2259#20711
2273#20725
2300#20750
3395#21797
3974#22339
4167#22521
4610#22948

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 8; CDK 2.12 · 2026-08-19
Rotatable bonds: 22; CDK 2.12 · 2026-08-19
Topological polar surface area: 220.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 613.703 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.651; 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 · 4459