Molecule card · MolClass #17826
1945211
1945211: 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
- 17826
- InChIKey
- HUFJNSODEZSGHA-SDNWHVSQSA-N
- Canonical SMILES
- OC(=O)CN3C(=O)C(=NN1C(=O)CSC1=S)c2ccccc23
- Standard InChI
- InChI=1S/C13H9N3O4S2/c17-9-6-22-13(21)16(9)14-11-7-3-1-2-4-8(7)15(12(11)20)5-10(18)19/h1-4H,5-6H2,(H,18,19)/b14-11+
- Stored Murcko scaffold
- [N]1[CH]C(=NN2[CH]SC[CH]2)c3ccccc13
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
- 7
- 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
- 147.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.361 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.77
- 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 · 1945211