Molecule card · MolClass #14821
1486099
1486099: 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
- 14821
- InChIKey
- UVFYMKZYQKMXAI-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ccc3c(c1)OCC(c2cscn2)C3(=O)
- Standard InChI
- InChI=1S/C12H7NO3S/c14-7-1-2-8-11(3-7)16-4-9(12(8)15)10-5-17-6-13-10/h1-6,14H
- Stored Murcko scaffold
- n1cscc1C2=COc3ccccc3[CH]2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 245.255 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.121
- 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 · 1486099