Molecule card · MolClass #15001
2068459
2068459: 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
- 15001
- InChIKey
- FLEAYDDSSZOIRT-UHFFFAOYSA-N
- Canonical SMILES
- NC(=O)c3c1CCCc1sc3(NC(=O)C2=COCCO2)
- Standard InChI
- InChI=1S/C13H14N2O4S/c14-11(16)10-7-2-1-3-9(7)20-13(10)15-12(17)8-6-18-4-5-19-8/h6H,1-5H2,(H2,14,16)(H,15,17)
- Stored Murcko scaffold
- O1C=C(OCC1)[CH]Nc2sc3c(c2)CCC3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.303
- 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 · 2068459