Molecule card · MolClass #22009

3616

3616: 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: 22009
InChIKey: GKRKBGYQLRCAHK-MDECGGOYSA-N
Canonical SMILES: COC(=O)C(O)(OC)C(CCCCN)NC(=O)C2CCCN2(C(=O)C(N)Cc1ccccc1)
Standard InChI: InChI=1S/C23H36N4O6/c1-32-22(30)23(31,33-2)19(12-6-7-13-24)26-20(28)18-11-8-14-27(18)21(29)17(25)15-16-9-4-3-5-10-16/h3-5,9-10,17-19,31H,6-8,11-15,24-25H2,1-2H3,(H,26,28)/t17-,18-,19?,23?/m0/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
4163#22518
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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 157.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 464.556 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.434; 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 · 3616