Structure of molecule 21797

Molecule card · MolClass #21797

3395

3395: 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
21797
InChIKey
DWEQQGAXHDFZLF-ZSZAGYBQSA-N
Canonical SMILES
CCC(C)C(NC(=O)C(CCCCN)NC(=O)c1cc(O)ccc1(O))C(=O)NC(Cc2ccccc2)C(=O)NCCCCCC(=O)O
Standard InChI
InChI=1S/C34H49N5O8/c1-3-22(2)30(39-33(46)26(14-9-10-18-35)37-31(44)25-21-24(40)16-17-28(25)41)34(47)38-27(20-23-12-6-4-7-13-23)32(45)36-19-11-5-8-15-29(42)43/h4,6-7,12-13,16-17,21-22,26-27,30,40-41H,3,5,8-11,14-15,18-20,35H2,1-2H3,(H,36,45)(H,37,44)(H,38,47)(H,39,46)(H,42,43)/t22?,26-,27-,30-/m0/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.

View all molecules with this 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
25
CDK 2.12 · 2026-08-19
Topological polar surface area
220.18 Ų
CDK 2.12 · 2026-08-19
Molecular weight
655.783 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.725
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 · 3395