Molecule card · MolClass #15223
2061176
2061176: 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
- 15223
- InChIKey
- YVCOSGXKTLWLJS-UHFFFAOYSA-N
- Canonical SMILES
- CC[N+](CC)=C2SCC(c1ccccc1)S2
- Standard InChI
- InChI=1S/C13H16NS2/c1-3-14(4-2)13-15-10-12(16-13)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3/q+1
- Stored Murcko scaffold
- S1[CH]SC(=C1)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.
- 2314-61-6#3373
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- 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
- 3.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 250.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.901
- 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 · 2061176