Molecule card · MolClass #17160
2070329
2070329: 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
- 17160
- InChIKey
- XSZYRDRUTYFQFO-UHFFFAOYSA-N
- Canonical SMILES
- CCCc3nn(C)c(O)c3(C(=O)c2cc1ccccc1s2)
- Standard InChI
- InChI=1S/C16H16N2O2S/c1-3-6-11-14(16(20)18(2)17-11)15(19)13-9-10-7-4-5-8-12(10)21-13/h4-5,7-9,20H,3,6H2,1-2H3
- Stored Murcko scaffold
- n1cc(c[nH]1)[CH]c2sc3ccccc3c2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.377 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.363
- 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 · 2070329