Molecule card · MolClass #5605
101328-96-5
101328-96-5: 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
- 5605
- InChIKey
- XMXSINGGJBVDNH-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=CC(=O)C1(Cl)Cl
- Standard InChI
- InChI=1S/C5H2Cl2O2/c6-5(7)3(8)1-2-4(5)9/h1-2H
- Stored Murcko scaffold
- C1=C[CH]C[CH]1
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.
- 88552-47-0#5571
- 15743-13-2#7311
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 34.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 164.974 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.418
- 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 · 101328-96-5