Molecule card · MolClass #17188
2068851
2068851: 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
- 17188
- InChIKey
- UTVUJCAHSHFXCQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C1CN(c2ccccc2(N1))S(=O)(=O)c3ccccc3
- Standard InChI
- InChI=1S/C14H12N2O3S/c17-14-10-16(13-9-5-4-8-12(13)15-14)20(18,19)11-6-2-1-3-7-11/h1-9H,10H2,(H,15,17)
- Stored Murcko scaffold
- S(c1ccccc1)N2c3ccccc3N[CH]C2
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
- 5
- 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
- 74.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.114
- 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 · 2068851