Molecule card · MolClass #19074

564

564: 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: 19074
InChIKey: YKCUUPOXKGFION-PFXKXOGNSA-N
Canonical SMILES: COC(=O)C(O)C(CCCCN)NC(=O)C2CCCN2(C(=O)C(Cc1ccccc1)NC(=O)CCCCCN)
Standard InChI: InChI=1S/C28H45N5O6/c1-39-28(38)25(35)21(13-7-9-17-30)32-26(36)23-14-10-18-33(23)27(37)22(19-20-11-4-2-5-12-20)31-24(34)15-6-3-8-16-29/h2,4-5,11-12,21-23,25,35H,3,6-10,13-19,29-30H2,1H3,(H,31,34)(H,32,36)/t21-,22+,23-,25?/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
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
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: 11; 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: 177.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 547.688 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.336; 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 · 564