Molecule card · MolClass #12950
1916980
1916980: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 12950
- InChIKey
- TZJCMKIXSJZDAR-UHFFFAOYSA-N
- Canonical SMILES
- OC(=O)C1CSC(N1)c2cc(ccc2(O))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C10H10N2O5S/c13-8-2-1-5(12(16)17)3-6(8)9-11-7(4-18-9)10(14)15/h1-3,7,9,11,13H,4H2,(H,14,15)
- Stored Murcko scaffold
- S1CCNC1c2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 138 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 270.263 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.525
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1916980
Auto-fluorescence Prediction
Dataset #13 · 1916980