Molecule card · MolClass #17898
1933042
1933042: 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
- 17898
- InChIKey
- GQELPKPRNBNCSI-OQLLNIDSSA-N
- Canonical SMILES
- Oc3ccccc3(C=NNC1=NS(=O)(=O)c2ccccc12)
- Standard InChI
- InChI=1S/C14H11N3O3S/c18-12-7-3-1-5-10(12)9-15-16-14-11-6-2-4-8-13(11)21(19,20)17-14/h1-9,18H,(H,16,17)/b15-9+
- Stored Murcko scaffold
- n1sc2ccccc2c1NN=Cc3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.137
- 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 · 1933042