Structure of molecule 23117

Molecule card · MolClass #23117

4789

4789: 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
23117
InChIKey
ONULSBMAGJYJNA-PIQWWPGRSA-N
Canonical SMILES
CCC(C)C(NC(=O)C(CCCCN)NC(=O)c1cc(O)ccc1(O))C(=O)NC(Cc2ccccc2)C(=O)NC(CC)C(=O)O
Standard InChI
InChI=1S/C32H45N5O8/c1-4-19(3)27(31(43)36-25(17-20-11-7-6-8-12-20)30(42)34-23(5-2)32(44)45)37-29(41)24(13-9-10-16-33)35-28(40)22-18-21(38)14-15-26(22)39/h6-8,11-12,14-15,18-19,23-25,27,38-39H,4-5,9-10,13,16-17,33H2,1-3H3,(H,34,42)(H,35,40)(H,36,43)(H,37,41)(H,44,45)/t19?,23-,24+,25+,27+/m1/s1
Stored Murcko scaffold
c1ccc(cc1)[CH]NC[CH]NC[CH]NCCc2ccccc2

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.

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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
22
CDK 2.12 · 2026-08-19
Topological polar surface area
220.18 Ų
CDK 2.12 · 2026-08-19
Molecular weight
627.73 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.211
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 · 4789