Structure of molecule 22926

Molecule card · MolClass #22926

4586

4586: 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
22926
InChIKey
UJGCVOZZVDMMGP-YECVLQETSA-N
Canonical SMILES
CC(C)CC(NC(=O)C(O)Cc1ccccc1)C(=O)N3C4CC(O)CCC4(CC3(C(=O)NCCC2=CCN(C2)C(=N)N))
Standard InChI
InChI=1S/C31H46N6O5/c1-19(2)14-24(35-29(41)27(39)15-20-6-4-3-5-7-20)30(42)37-25-17-23(38)9-8-22(25)16-26(37)28(40)34-12-10-21-11-13-36(18-21)31(32)33/h3-7,11,19,22-27,38-39H,8-10,12-18H2,1-2H3,(H3,32,33)(H,34,40)(H,35,41)/t22-,23+,24+,25-,26-,27+/m0/s1
Stored Murcko scaffold
c1ccc(cc1)CC[CH]NC[CH]N2C([CH]NCCC3=CCNC3)CC4CCCCC24

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
11
CDK 2.12 · 2026-08-19
Hydrogen bond donors
6
CDK 2.12 · 2026-08-19
Rotatable bonds
15
CDK 2.12 · 2026-08-19
Topological polar surface area
172.08 Ų
CDK 2.12 · 2026-08-19
Molecular weight
582.735 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.164
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 · 4586