Molecule card · MolClass #12562
1914204
1914204: 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
- 12562
- InChIKey
- NEJWFZUNQQAQEG-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC(N1CCOCC1)C(Cl)(Cl)Cl)c2ccc(cc2Cl)Cl
- Standard InChI
- InChI=1S/C13H13Cl5N2O2/c14-8-1-2-9(10(15)7-8)11(21)19-12(13(16,17)18)20-3-5-22-6-4-20/h1-2,7,12H,3-6H2,(H,19,21)
- Stored Murcko scaffold
- O1CCN(CN[CH]c2ccccc2)CC1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 406.52 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.134
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1914204