Molecule card · MolClass #17222
1171699
1171699: 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
- 17222
- InChIKey
- IAFNYKJKKSTBCL-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)N2c3ccccc3(c1ccccc1S2(=O)(=O))
- Standard InChI
- InChI=1S/C14H11NO3S/c1-10(16)15-13-8-4-2-6-11(13)12-7-3-5-9-14(12)19(15,17)18/h2-9H,1H3
- Stored Murcko scaffold
- [N]1Sc2ccccc2-c3ccccc13
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.309 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.383
- 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 · 1171699