Structure of molecule 20493

Molecule card · MolClass #20493

2022

2022: 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
20493
InChIKey
RYODEAJXTBKVDL-UHFFFAOYSA-N
Canonical SMILES
Cc3ccnc(CNC(=O)CC2=C(C)C=CN(NS(=O)(=O)c1c(C)cccc1Cl)C2(=O))c3(F)
Standard InChI
InChI=1S/C22H22ClFN4O4S/c1-13-8-10-28(27-33(31,32)21-15(3)5-4-6-17(21)23)22(30)16(13)11-19(29)26-12-18-20(24)14(2)7-9-25-18/h4-10,27H,11-12H2,1-3H3,(H,26,29)
Stored Murcko scaffold
n1ccccc1CN[CH]CC2=CC=CN([CH]2)NSc3ccccc3

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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
116.85 Ų
CDK 2.12 · 2026-08-19
Molecular weight
492.953 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.979
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 · 2022