Molecule card · MolClass #8111
61166-05-0
61166-05-0: 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
- 8111
- InChIKey
- LUWUTJWWCMXMSA-UHFFFAOYSA-N
- Canonical SMILES
- Cn2c3ccccc3(c1cc(ccc12)[N+](=O)[O-])
- Standard InChI
- InChI=1S/C13H10N2O2/c1-14-12-5-3-2-4-10(12)11-8-9(15(16)17)6-7-13(11)14/h2-8H,1H3
- Stored Murcko scaffold
- c1ccc2c(c1)[nH]c3ccccc32
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.
- CARPROFEN#2235
- 18024-11-8#3030
- 18028-56-3#3304
- 129117-54-0#3407
- 18028-55-2#3681
- 111249-52-6#4267
- 1484-12-4#4421
- 61166-04-9#5114
- 6109-97-3#5311
- 130005-62-8#5335
- 57775-29-8#5395
- 53716-49-7#6432
- 4539-51-9#6573
- 129117-54-0#7931
- 14191-22-1#7946
- 3244-54-0#7980
- 96014-36-7#8074
- 57775-29-8#8085
- 6377-12-4#8108
- 72917-35-2#8263
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 226.231 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.727
- 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 · 61166-05-0