Molecule card · MolClass #18084
1782953
1782953: 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
- 18084
- InChIKey
- HLOBWYYVANVHFI-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ncc(n1S(=O)(=O)c2ccc(F)cc2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C10H8FN3O4S/c1-7-12-6-10(14(15)16)13(7)19(17,18)9-4-2-8(11)3-5-9/h2-6H,1H3
- Stored Murcko scaffold
- n1ccn(Sc2ccccc2)c1
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
- 285.253 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.605
- 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 · 1782953