Molecule card · MolClass #22518

4163

4163: 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: 22518
InChIKey: PWXNZLBAEBLWJI-XWSJACJDSA-N
Canonical SMILES: COC(=O)C(O)C(CCCCN)NC(=O)C2CCCN2(C(=O)C(N)Cc1ccccc1)
Standard InChI: InChI=1S/C22H34N4O5/c1-31-22(30)19(27)17(10-5-6-12-23)25-20(28)18-11-7-13-26(18)21(29)16(24)14-15-8-3-2-4-9-15/h2-4,8-9,16-19,27H,5-7,10-14,23-24H2,1H3,(H,25,28)/t16-,17+,18+,19+/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CC[CH]N2CCCC2

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.

237#18753
256#18772
339#18852
564#19074
574#19084
1305#19794
1314#19803
1381#19870
1513#20000
2088#20556
2130#20597
2454#20901
2716#21144
2729#21157
2803#21231
3190#21607
3616#22009
4311#22662
4808#23136
4836#23163

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 147.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 434.53 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.068; 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 · 4163