Molecule card · MolClass #17413
2061816
2061816: 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
- 17413
- InChIKey
- AYSUIHZGDHTUBX-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)n(n1)C(=O)Cc2cccs2
- Standard InChI
- InChI=1S/C11H12N2OS/c1-8-6-9(2)13(12-8)11(14)7-10-4-3-5-15-10/h3-6H,7H2,1-2H3
- Stored Murcko scaffold
- n1cccn1[CH]Cc2sccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 220.292 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.157
- 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 · 2061816