Molecule card · MolClass #16076
1917291
1917291: 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
- 16076
- InChIKey
- LLUNQKDRHSUYCU-UHFFFAOYSA-N
- Canonical SMILES
- O=S4(=O)(Nc2cc1Nc5ccccc5(Nc1c3cccc4(c23)))
- Standard InChI
- InChI=1S/C16H9N3O2S/c20-22(21)14-7-3-4-9-15(14)12(19-22)8-13-16(9)18-11-6-2-1-5-10(11)17-13/h1-8,19H
- Stored Murcko scaffold
- n1c2ccccc2nc3c1cc4NSc5cccc3c54
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.722
- 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 · 1917291