Molecule card · MolClass #17111
2067470
2067470: 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
- 17111
- InChIKey
- YEBZZBFCHJNCKE-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc2C(C)CC(Nc2(c1))SCc3c(C)noc3(C)
- Standard InChI
- InChI=1S/C17H18N2O2S/c1-10-7-17(22-9-15-11(2)19-21-12(15)3)18-16-8-13(20-4)5-6-14(10)16/h5-8H,9H2,1-4H3
- Stored Murcko scaffold
- n1occ(c1)CSc2nc3ccccc3cc2
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.
- 675343#10770
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.404 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.392
- 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 · 2067470