Molecule card · MolClass #17722
1945466
1945466: 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
- 17722
- InChIKey
- IEPYCUYWYQJKQJ-NTEUORMPSA-N
- Canonical SMILES
- COc1cccc(c1)c2csc(n2)C(C#N)=Cc3ccc(C)o3
- Standard InChI
- InChI=1S/C18H14N2O2S/c1-12-6-7-16(22-12)9-14(10-19)18-20-17(11-23-18)13-4-3-5-15(8-13)21-2/h3-9,11H,1-2H3/b14-9+
- Stored Murcko scaffold
- n1c(scc1-c2ccccc2)C=Cc3occc3
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.
- 22405888#34891
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.383 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.391
- 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 · 1945466