Molecule card · MolClass #23125

4797

4797: 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: 23125
InChIKey: UNAGRSBQAAXXHW-CCVJMMFRSA-N
Canonical SMILES: CCC(C)C(NC(=O)C2CCCN2(C(=O)C(CC(N)=O)NC(=O)c1cc(O)ccc1(O)))C(=O)NC(CC)C(=O)O
Standard InChI: InChI=1S/C26H37N5O9/c1-4-13(3)21(24(37)28-16(5-2)26(39)40)30-23(36)18-7-6-10-31(18)25(38)17(12-20(27)34)29-22(35)15-11-14(32)8-9-19(15)33/h8-9,11,13,16-18,21,32-33H,4-7,10,12H2,1-3H3,(H2,27,34)(H,28,37)(H,29,35)(H,30,36)(H,39,40)/t13?,16?,17-,18-,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
2317#20766
2323#20772
2324#20773
3968#22333
3971#22336
4165#22519

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 228.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 563.601 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.495; 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 · 4797