Molecule card · MolClass #17936
1984844
1984844: 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
- 17936
- InChIKey
- ZRNODLHVQTVCOT-UHFFFAOYSA-N
- Canonical SMILES
- Nc1c(nnn1c2ccccc2)S(=O)(=O)c3ccccc3
- Standard InChI
- InChI=1S/C14H12N4O2S/c15-13-14(21(19,20)12-9-5-2-6-10-12)16-17-18(13)11-7-3-1-4-8-11/h1-10H,15H2
- Stored Murcko scaffold
- n1nn(cc1Sc2ccccc2)-c3ccccc3
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.
- 24813823#47266
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.337 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.197
- 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 · 1984844