Molecule card · MolClass #17866
2063662
2063662: 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
- 17866
- InChIKey
- PXGFRHBRWSVONV-UHFFFAOYSA-N
- Canonical SMILES
- O=C2CN(C(=O)CCC(=O)c1cccs1)c3ccccc3(N2)
- Standard InChI
- InChI=1S/C16H14N2O3S/c19-13(14-6-3-9-22-14)7-8-16(21)18-10-15(20)17-11-4-1-2-5-12(11)18/h1-6,9H,7-8,10H2,(H,17,20)
- Stored Murcko scaffold
- s1cccc1[CH]CC[CH]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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.361 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.131
- 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 · 2063662