Molecule card · MolClass #16336
1921116
1921116: 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
- 16336
- InChIKey
- WRQQGNZMUACTMI-WDZFZDKYSA-N
- Canonical SMILES
- CC1(C)(CC(=O)CC(C1)=NNC(N)=S)
- Standard InChI
- InChI=1S/C9H15N3OS/c1-9(2)4-6(3-7(13)5-9)11-12-8(10)14/h3-5H2,1-2H3,(H3,10,12,14)/b11-6-
- Stored Murcko scaffold
- [CH]1C[CH]CCC1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 213.301 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.19
- 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 · 1921116