Molecule card · MolClass #23711
ZINC06760884
ZINC06760884: 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
- Imported compound names
- ZINC06760884Metabolite Likeness · compound_name
- MolClass ID
- 23711
- InChIKey
- LTEHLWTUYUXALX-MRVPVSSYSA-L
- Canonical SMILES
- O=C([O-])CCC=2C(=NC1C=C(C=C(C1=2)Cl)Cl)C(=O)[O-]
- Standard InChI
- InChI=1S/C12H9Cl2NO4/c13-5-3-7(14)10-6(1-2-9(16)17)11(12(18)19)15-8(10)4-5/h3-4,8H,1-2H2,(H,16,17)(H,18,19)/p-2/t8-/m1/s1
- Stored Murcko scaffold
- N1=CC=C2C=CC=CC12
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.095 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.23
- 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.
Metabolite Likeness
Dataset #15 · ZINC06760884