Structure of molecule 22309

Molecule card · MolClass #22309

3943

3943: 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
22309
InChIKey
VBIGMNYDRZQFMG-BBMPLOMVSA-N
Canonical SMILES
NCc3ccc(cc3(CNC(=O)C(CO)NC(=O)C(CCc1ccccn1)NS(=O)(=O)Cc2ccccc2))Cl
Standard InChI
InChI=1S/C27H32ClN5O5S/c28-22-10-9-20(15-29)21(14-22)16-31-26(35)25(17-34)32-27(36)24(12-11-23-8-4-5-13-30-23)33-39(37,38)18-19-6-2-1-3-7-19/h1-10,13-14,24-25,33-34H,11-12,15-18,29H2,(H,31,35)(H,32,36)/t24?,25-/m0/s1
Stored Murcko scaffold
n1ccccc1CCC([CH]NC[CH]NCc2ccccc2)NSCc3ccccc3

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
16
CDK 2.12 · 2026-08-19
Topological polar surface area
171.89 Ų
CDK 2.12 · 2026-08-19
Molecular weight
574.094 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.221
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 · 3943