Molecule card · MolClass #9059
16311-38-9
16311-38-9: 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
- 9059
- InChIKey
- BRKUSHXUPGCTMP-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c1ccc(cc1)c3nc2n(ccs2)c3[N+](=O)[O-]
- Standard InChI
- InChI=1S/C11H6N4O4S/c16-14(17)8-3-1-7(2-4-8)9-10(15(18)19)13-5-6-20-11(13)12-9/h1-6H
- Stored Murcko scaffold
- n1c2sccn2cc1-c3ccccc3
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.
- 106671-91-4#3170
- 106671-89-0#8010
- 106636-46-8#9054
- 106671-90-3#9055
- 95152-79-7#9057
- 1912028#14839
- 3029687#17224
- Brc1ccccc1c1cn2C=CSc2n1#152516
- Brc1cccc(c1)c1cn2C=CSc2n1#152526
- CCc1ccc(cc1)c1cn2C=CSc2n1#152533
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- 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
- 131.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.256 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.209
- 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 · 16311-38-9