Molecule card · MolClass #16328
1911669
1911669: 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
- 16328
- InChIKey
- SAEWPOWUMHQORT-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ccccc1c2csnn2
- Standard InChI
- InChI=1S/C8H6N2OS/c11-8-4-2-1-3-6(8)7-5-12-10-9-7/h1-5,11H
- Stored Murcko scaffold
- n1nc(cs1)-c2ccccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 178.212 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.857
- 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 · 1911669