Molecule card · MolClass #20766

2317

2317: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 20766
InChIKey: NJIPEWZPMMYJQQ-JHUFSLPMSA-N
Canonical SMILES: CCC(C)C(NC(=O)C2CCCN2(C(=O)C(CC)NC(=O)c1cc(O)ccc1(O)))C(=O)NC(CC)C(=O)O
Standard InChI: InChI=1S/C26H38N4O8/c1-5-14(4)21(24(35)28-18(7-3)26(37)38)29-23(34)19-9-8-12-30(19)25(36)17(6-2)27-22(33)16-13-15(31)10-11-20(16)32/h10-11,13-14,17-19,21,31-32H,5-9,12H2,1-4H3,(H,27,33)(H,28,35)(H,29,34)(H,37,38)/t14?,17?,18?,19-,21-/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
2304#20754
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: 534.603 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.474; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 2317