Molecule card · MolClass #17077
1943856
1943856: 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
- 17077
- InChIKey
- ABXVTBBJEWIKOB-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])C3CNC(Nc1cccc2nsnc12)C(C3)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C11H6N6O4S/c18-16(19)6-4-9(17(20)21)11(12-5-6)13-7-2-1-3-8-10(7)15-22-14-8/h1-5H,(H,12,13)
- Stored Murcko scaffold
- n1snc2c1cccc2Nc3ncccc3
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.
No other molecules currently have this stored scaffold.
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
- 165.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.27 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.631
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1943856