Molecule card · MolClass #8138
144280-50-2
144280-50-2: 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
- 8138
- InChIKey
- AOXRLMQADIVJBW-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c2ccc3oc1ccc(cc1c3(c2))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C12H6N2O5/c15-13(16)7-1-3-11-9(5-7)10-6-8(14(17)18)2-4-12(10)19-11/h1-6H
- Stored Murcko scaffold
- o1c2ccccc2c3ccccc13
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.
- 4106-66-5#2452
- 84761-86-4#2508
- 132-64-9#3131
- 25074-67-3#3817
- 51230-49-0#6592
- 74992-96-4#7459
- 20927-95-1#7860
- 5408-55-9#8174
- 86607-81-0#8373
- 5410-97-9#8803
- 3123265#17120
- CCC(C)C(=O)c1c(O)c(C)c2oc3c(C)c(O)c(C(=O)C(C)CC)c(O)c3c2c1O#155961
- CC(=O)c1c(O)c(C)c(O)c2c1oc1c(C(C)=O)c(O)c(C)c(O)c12#156295
- CC(C)CC(=O)c1c(O)c(C)c(O)c2c1oc1c(C(=O)CC(C)C)c(O)c(C)c(O)c12#156433
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 258.187 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.205
- 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 · 144280-50-2