Molecule card · MolClass #16781
2066411
2066411: 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
- 16781
- InChIKey
- WTGRLKPSPHPJKH-UHFFFAOYSA-N
- Canonical SMILES
- O=C1CSC(=N1)NC(=O)C2CC2
- Standard InChI
- InChI=1S/C7H8N2O2S/c10-5-3-12-7(8-5)9-6(11)4-1-2-4/h4H,1-3H2,(H,8,9,10,11)
- Stored Murcko scaffold
- N=1[CH]CSC1N[CH]C2CC2
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
- 4
- 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
- 83.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 184.217 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.183
- 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 · 2066411