Molecule card · MolClass #15298
3025677
3025677: 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
- 15298
- InChIKey
- PAMTUKFXWYOBQE-UHFFFAOYSA-N
- Canonical SMILES
- O=C1CSC(=N1)Nc2nccs2
- Standard InChI
- InChI=1S/C6H5N3OS2/c10-4-3-12-6(8-4)9-5-7-1-2-11-5/h1-2H,3H2,(H,7,8,9,10)
- Stored Murcko scaffold
- n1ccsc1NC2=N[CH]CS2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 199.256 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.111
- 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 · 3025677