Molecule card · MolClass #17287
1244385
1244385: 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
- 17287
- InChIKey
- LQOFYZNLENVWIC-UHFFFAOYSA-N
- Canonical SMILES
- OC3NC1N(CCS1)C(=O)C3(Cc2ccccc2)
- Standard InChI
- InChI=1S/C13H12N2O2S/c16-11-10(8-9-4-2-1-3-5-9)12(17)15-6-7-18-13(15)14-11/h1-5,16H,6-8H2
- Stored Murcko scaffold
- N=1C=C([CH]N2C1SCC2)Cc3ccccc3
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
- 4
- 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
- 62.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 260.313 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.814
- 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 · 1244385