Molecule card · MolClass #18879

366

366: 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: 18879
InChIKey: HJSHHKYBJGLKED-JGUDGTINSA-N
Canonical SMILES: CCC(C)C(NC(=O)C(CCCCN)NC(=O)c1cc(O)ccc1(O))C(=O)NC(Cc2ccccc2)C(=O)NC(Cc3ccccc3)C(=O)O
Standard InChI: InChI=1S/C37H47N5O8/c1-3-23(2)32(42-34(46)28(16-10-11-19-38)39-33(45)27-22-26(43)17-18-31(27)44)36(48)40-29(20-24-12-6-4-7-13-24)35(47)41-30(37(49)50)21-25-14-8-5-9-15-25/h4-9,12-15,17-18,22-23,28-30,32,43-44H,3,10-11,16,19-21,38H2,1-2H3,(H,39,45)(H,40,48)(H,41,47)(H,42,46)(H,49,50)/t23?,28-,29-,30-,32-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)[CH]NC[CH]NC[CH]NC([CH]NCCc2ccccc2)Cc3ccccc3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 8; CDK 2.12 · 2026-08-19
Rotatable bonds: 23; CDK 2.12 · 2026-08-19
Topological polar surface area: 220.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 689.799 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.298; 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 · 366