Molecule card · MolClass #22687
4337
4337: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 22687
- InChIKey
- OMYRMHAKNNIGHA-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Oc1cccc(n1)Cl)C2=Cc3cc(ccc3(OC2(=O)))CCl
- Standard InChI
- InChI=1S/C16H9Cl2NO4/c17-8-9-4-5-12-10(6-9)7-11(15(20)22-12)16(21)23-14-3-1-2-13(18)19-14/h1-7H,8H2
- Stored Murcko scaffold
- n1ccccc1O[CH]C=2[CH]Oc3ccccc3C2
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.
- 3258#21671
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.153 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.844
- 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 · 4337