Molecule card · MolClass #20754

2304

2304: 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: 20754
InChIKey: MWEYTVIFYKBJLT-LNTZSONGSA-N
Canonical SMILES: CCC(C)C(NC(=O)C2CCCN2(C(=O)C(NC(=O)c1cc(O)ccc1(O))C(C)C))C(=O)NC(CC)C(=O)O
Standard InChI: InChI=1S/C27H40N4O8/c1-6-15(5)22(25(36)28-18(7-2)27(38)39)30-24(35)19-9-8-12-31(19)26(37)21(14(3)4)29-23(34)17-13-16(32)10-11-20(17)33/h10-11,13-15,18-19,21-22,32-33H,6-9,12H2,1-5H3,(H,28,36)(H,29,34)(H,30,35)(H,38,39)/t15?,18?,19-,21-,22-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)[CH]NC[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.

337#18850
346#18859
348#18861
354#18867
360#18873
371#18884
383#18896
393#18906
408#18921
2256#20708
2272#20724
2317#20766
2323#20772
2324#20773
3968#22333
3971#22336
4165#22519
4797#23125

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 185.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 548.63 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.771; 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 · 2304