Molecule card · MolClass #4979
97055-38-4
97055-38-4: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 4979
- InChIKey
- KXHKUMKROPGJKP-UHFFFAOYSA-N
- Canonical SMILES
- COC1OC(=O)C(=C1C(Cl)Cl)Cl
- Standard InChI
- InChI=1S/C6H5Cl3O3/c1-11-6-2(4(8)9)3(7)5(10)12-6/h4,6H,1H3
- Stored Murcko scaffold
- O1[CH]C=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.
- Ascorbic acid#1630
- 199536-84-0#2558
- 132059-51-9#2693
- 149418-41-7#2912
- 162050-11-5#2948
- 125974-01-8#3268
- 199536-82-8#3331
- 122551-89-7#3437
- 766-40-5#3634
- 132059-52-0#4117
- 142438-64-0#4128
- 125973-99-1#4334
- 132059-53-1#4560
- 142438-65-1#4833
- 125974-06-3#5162
- 199536-64-6#5805
- 199536-62-4#5980
- NOCAS_M63#6172
- 112309-61-2#6259
- 199536-65-7#6421
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 231.461 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.437
- 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.
Toxicity Benchmark
Dataset #5 · 97055-38-4
Ames Categorization
Dataset #6 · 97055-38-4