Molecule card · MolClass #17139
1918129
1918129: 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
- 17139
- InChIKey
- JAVYGNRMYFQIRR-BMRADRMJSA-N
- Canonical SMILES
- OS(=O)(=O)c1ccc(cc1)NN=C3CCc2ccccc23
- Standard InChI
- InChI=1S/C15H14N2O3S/c18-21(19,20)13-8-6-12(7-9-13)16-17-15-10-5-11-3-1-2-4-14(11)15/h1-4,6-9,16H,5,10H2,(H,18,19,20)/b17-15+
- Stored Murcko scaffold
- N(Nc1ccccc1)=C2c3ccccc3CC2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.35 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.578
- 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 · 1918129