Molecule card · MolClass #16056
2068216
2068216: 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
- 16056
- InChIKey
- OXQVIJCOZALWCV-CMDGGOBGSA-N
- Canonical SMILES
- O=C(C=Cc1cccs1)Nc2nnc(o2)c3ccccc3
- Standard InChI
- InChI=1S/C15H11N3O2S/c19-13(9-8-12-7-4-10-21-12)16-15-18-17-14(20-15)11-5-2-1-3-6-11/h1-10H,(H,16,18,19)/b9-8+
- Stored Murcko scaffold
- n1nc(oc1N[CH]C=Cc2sccc2)-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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.119
- 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 · 2068216