Molecule card · MolClass #5444
77-47-4
77-47-4: 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
- 5444
- InChIKey
- VUNCWTMEJYMOOR-UHFFFAOYSA-N
- Canonical SMILES
- C=1(C(=C(C(C=1Cl)(Cl)Cl)Cl)Cl)Cl
- Standard InChI
- InChI=1S/C5Cl6/c6-1-2(7)4(9)5(10,11)3(1)8
- Stored Murcko scaffold
- C=1C=CCC1
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 0 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.771 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.696
- 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 · 77-47-4
Ames Categorization
Dataset #6 · 77-47-4