Molecule card · MolClass #8588
134308-13-7
134308-13-7: 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
- Imported compound names
- 103412696Liver Toxcicity · compound_name
- MolClass ID
- 8588
- InChIKey
- MIQPIUSUKVNLNT-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C(=O)c2cc(O)c(O)c(c2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3
- Stored Murcko scaffold
- c1ccc(cc1)[CH]c2ccccc2
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.
- LOPAC 00410#434
- LOPAC 00995#622
- LOPAC 00631#965
- Dioxybenzone#1960
- Oxybenzone#2002
- 2,5-DIHYDROXY-3,4-DIMETHOXY-4'-ETHOXYBENZOPHENONE#2190
- 3-DESMETHYL-5-DESHYDROXYSCLEROIN#2300
- 3,4-DIDESMETHYL-5-DESHYDROXY-3'-ETHOXYSCLEROIN#2310
- 111753-73-2#2764
- 119-61-9#4713
- 42017-89-0#5220
- 72-55-9#5296
- 90-94-8#5715
- 2465-27-2#6268
- NOCAS_M512#7294
- 22071-15-4#8687
- 1952164#11554
- 3634810#12207
- 3635011#12208
- 1917063#12955
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.241 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.112
- 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.
Ames Categorization
Dataset #6 · 134308-13-7
Liver Toxcicity
Dataset #17 · 103412696