Molecule card · MolClass #16682
1181384
1181384: 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
- 16682
- InChIKey
- WNTGMQRKGLCSML-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)CN1c2ccccc2(OC1=S)
- Standard InChI
- InChI=1S/C12H16N2OS/c1-3-13(4-2)9-14-10-7-5-6-8-11(10)15-12(14)16/h5-8H,3-4,9H2,1-2H3
- Stored Murcko scaffold
- O1[CH]Nc2ccccc12
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.
- LOPAC 00031#210
- 3118912#15979
- 3031933#16962
- 26661170#30856
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 35.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 236.335 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.025
- 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 · 1181384