Structure of molecule 20524

Molecule card · MolClass #20524

2056

2056: 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
20524
InChIKey
CJYKZQILFQDAQZ-AOIWGVFYSA-N
Canonical SMILES
NC(=N)NCCCNC(=O)C3CSC4CCC(NS(=O)(=O)c2cccc1ccccc12)C(=O)N34
Standard InChI
InChI=1S/C22H28N6O4S2/c23-22(24)26-12-4-11-25-20(29)17-13-33-19-10-9-16(21(30)28(17)19)27-34(31,32)18-8-3-6-14-5-1-2-7-15(14)18/h1-3,5-8,16-17,19,27H,4,9-13H2,(H,25,29)(H4,23,24,26)/t16-,17+,19+/m1/s1
Stored Murcko scaffold
S(NC1[CH]N2CCSC2CC1)c3cccc4ccccc34

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
10
CDK 2.12 · 2026-08-19
Hydrogen bond donors
5
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
191.16 Ų
CDK 2.12 · 2026-08-19
Molecular weight
504.629 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.169
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 · 2056