Molecule card · MolClass #12796
1915717
1915717: 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
- 12796
- InChIKey
- WJJCHEFTTVHORZ-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c2ccc(NC1CCCCN1)c(c2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C11H8N4O4/c16-14(17)8-4-5-9(10(7-8)15(18)19)13-11-3-1-2-6-12-11/h1-7H,(H,12,13)
- Stored Murcko scaffold
- n1ccccc1Nc2ccccc2
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.
- LOPAC 01078#774
- Flunixin meglumine#1362
- 22406543#28746
- 22412687#32553
- 24779923#33025
- 50086862#33523
- 17386234#34111
- 17505003#35103
- CNCC(O)C(O)C(O)C(O)CO.Cc1c(Nc2ncccc2C(O)=O)cccc1C(F)(F)F#155176
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 260.206 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.352
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1915717