Structure of molecule 22521

Molecule card · MolClass #22521

4167

4167: 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
22521
InChIKey
RYVLFDOEPKQVKI-MLYNCKOFSA-N
Canonical SMILES
CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(CCCCN)NC(=O)c2cc(O)ccc2(O))C(C)CC)C(=O)O
Standard InChI
InChI=1S/C34H49N5O8/c1-5-20(3)28(38-31(43)25(14-10-11-17-35)36-30(42)24-19-23(40)15-16-27(24)41)33(45)37-26(18-22-12-8-7-9-13-22)32(44)39-29(34(46)47)21(4)6-2/h7-9,12-13,15-16,19-21,25-26,28-29,40-41H,5-6,10-11,14,17-18,35H2,1-4H3,(H,36,42)(H,37,45)(H,38,43)(H,39,44)(H,46,47)/t20?,21?,25-,26-,28-,29-/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
23
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
2.077
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 · 4167