Molecule card · MolClass #18438
2066154
2066154: 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
- 18438
- InChIKey
- WWLRXYJQIDTSSE-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Nc1c(nc(C)s1)c2ccccc2
- Standard InChI
- InChI=1S/C12H12N2OS/c1-8(15)13-12-11(14-9(2)16-12)10-6-4-3-5-7-10/h3-7H,1-2H3,(H,13,15)
- Stored Murcko scaffold
- n1cscc1-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.
View all molecules with this 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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 232.303 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.897
- 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 · 2066154