Molecule card · MolClass #8019
159092-81-6
159092-81-6: 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
- 8019
- InChIKey
- RINRDZLKXSBEQK-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c1ccc2c(c1)cc(c3ccc(cc23)[N+](=O)[O-])[N+](=O)[O-]
- Standard InChI
- InChI=1S/C14H7N3O6/c18-15(19)9-1-3-11-8(5-9)6-14(17(22)23)12-4-2-10(16(20)21)7-13(11)12/h1-7H
- Stored Murcko scaffold
- c1ccc2c(c1)ccc3ccccc32
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.
- Halofantrine hydrochloride#1978
- 1576-67-6#2504
- 1892-54-2#2768
- 98033-23-9#3659
- 15254-64-5#3688
- 84-11-7#4478
- 4176-53-8#4487
- 947-73-9#4527
- 16664-45-2#4872
- 483-65-8#4990
- 484-17-3#5662
- 22349-59-3#5672
- 17423-48-2#5984
- 947-72-8#6230
- 2531-84-2#6237
- 66291-31-4#6531
- 109032-48-6#6547
- 832-69-9#6622
- 3366-65-2#7369
- 954-46-1#7736
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 129.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.222 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.23
- 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.
Ames Categorization
Dataset #6 · 159092-81-6