Molecule card · MolClass #12489
1522552
1522552: 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
- 12489
- InChIKey
- ORRNZIMGAGYDTA-UHFFFAOYSA-N
- Canonical SMILES
- CC(NC(=O)COc1ccc(cc1Cl)Cl)c2ccccc2
- Standard InChI
- InChI=1S/C16H15Cl2NO2/c1-11(12-5-3-2-4-6-12)19-16(20)10-21-15-8-7-13(17)9-14(15)18/h2-9,11H,10H2,1H3,(H,19,20)
- Stored Murcko scaffold
- O(c1ccccc1)C[CH]NCc2ccccc2
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.
- 1502196#12715
- 22404804#34900
- 4260376#35399
- Cc1cc(Cl)ccc1OCC(=O)NCc1ccccc1#152383
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.202 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.185
- 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 · 1522552