Molecule card · MolClass #17657
1649811
1649811: 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
- 17657
- InChIKey
- ZWOCSAQEADYQPQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1c(cccc1Cl)c2ccc(o2)C(=O)Nc3cccc(c3Cl)Cl
- Standard InChI
- InChI=1S/C18H12Cl3NO2/c1-10-11(4-2-5-12(10)19)15-8-9-16(24-15)18(23)22-14-7-3-6-13(20)17(14)21/h2-9H,1H3,(H,22,23)
- Stored Murcko scaffold
- o1c(ccc1-c2ccccc2)[CH]Nc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.653 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.199
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1649811