Molecule card · MolClass #16031
1942606
1942606: 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
- 16031
- InChIKey
- GOFBZSKSPLOSSO-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ccc(c(O)c1)C(=O)CSc2nc(O)cc(O)n2
- Standard InChI
- InChI=1S/C12H10N2O5S/c15-6-1-2-7(8(16)3-6)9(17)5-20-12-13-10(18)4-11(19)14-12/h1-4,15-16H,5H2,(H2,13,14,18,19)
- Stored Murcko scaffold
- n1cccnc1SC[CH]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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 149.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.285 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.123
- 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 · 1942606