Molecule card · MolClass #7986
105836-99-5
105836-99-5: 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
- 7986
- InChIKey
- XVHUXSNDANREND-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c2ccc3nc1c(cccc1[N+](=O)[O-])nc3(c2)
- Standard InChI
- InChI=1S/C12H6N4O4/c17-15(18)7-4-5-8-10(6-7)13-9-2-1-3-11(16(19)20)12(9)14-8/h1-6H
- Stored Murcko scaffold
- n1c2ccccc2nc3ccccc13
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.
- 553-24-2#2973
- 103942-97-8#3520
- 120209-97-4#3870
- 102877-14-5#3901
- 2876-22-4#4126
- 655-86-7#4222
- 28124-29-0#4543
- 125239-65-8#5893
- 7704-40-7#6051
- 119631-01-5#6361
- 16582-03-9#6581
- 2876-23-5#6752
- 4569-77-1#7016
- 125239-64-7#7040
- 4559-64-2#7342
- 3442-62-4#7687
- 72848-48-7#8008
- 105837-00-1#8026
- 1014311#13606
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 270.201 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.19
- 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 · 105836-99-5