Molecule card · MolClass #16399
1919728
1919728: 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
- 16399
- InChIKey
- KXCCFGVPZKQLMR-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccn(n1)S(=O)(=O)c2ccccc2[N+](=O)[O-]
- Standard InChI
- InChI=1S/C10H9N3O4S/c1-8-6-7-12(11-8)18(16,17)10-5-3-2-4-9(10)13(14)15/h2-7H,1H3
- Stored Murcko scaffold
- n1cccn1Sc2ccccc2
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.
View all molecules with this scaffold →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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.263 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.87
- 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 · 1919728