Molecule card · MolClass #18152
1970824
1970824: 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
- 18152
- InChIKey
- HWXWNNQOYKARHH-GDNBJRDFSA-N
- Canonical SMILES
- CCCCOC(=O)c1cc(ccc1Cl)c3ccc(C=C2NC(NC2(=O))=S)o3
- Standard InChI
- InChI=1S/C19H17ClN2O4S/c1-2-3-8-25-18(24)13-9-11(4-6-14(13)20)16-7-5-12(26-16)10-15-17(23)22-19(27)21-15/h4-7,9-10H,2-3,8H2,1H3,(H2,21,22,23,27)/b15-10-
- Stored Murcko scaffold
- o1c(ccc1-c2ccccc2)C=C3[CH]N[CH]N3
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 404.869 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.552
- 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 · 1970824