Molecule card · MolClass #17552
3032757
3032757: 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
- 17552
- InChIKey
- DGPWJBLNXRIGGZ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c3nc2Oc4ccccc4(Cc2c(n3)SCC(N)=O)
- Standard InChI
- InChI=1S/C20H17N3O3S/c1-25-14-8-6-12(7-9-14)18-22-19-15(20(23-18)27-11-17(21)24)10-13-4-2-3-5-16(13)26-19/h2-9H,10-11H2,1H3,(H2,21,24)
- Stored Murcko scaffold
- n1cc2c(nc1-c3ccccc3)Oc4ccccc4C2
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.
- 22400766#31858
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 112.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 379.434 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.02
- 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 · 3032757