Molecule card · MolClass #16028
2061673
2061673: 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
- 16028
- InChIKey
- GUEZVSFDXPWEJS-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc(C)n3cc(CSCc1ccccc1)nc3(n2)
- Standard InChI
- InChI=1S/C16H17N3S/c1-12-8-13(2)19-9-15(18-16(19)17-12)11-20-10-14-6-4-3-5-7-14/h3-9H,10-11H2,1-2H3
- Stored Murcko scaffold
- n1cccn2cc(nc12)CSCc3ccccc3
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
- 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
- 55.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.393 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.278
- 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 · 2061673