Molecule card · MolClass #14892
3027241
3027241: 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
- 14892
- InChIKey
- HSBYJYGSLPOLKU-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)c4nn3c(Cc2ccccc2)nnc3s4
- Standard InChI
- InChI=1S/C17H14N4OS/c1-22-14-9-5-8-13(11-14)16-20-21-15(18-19-17(21)23-16)10-12-6-3-2-4-7-12/h2-9,11H,10H2,1H3
- Stored Murcko scaffold
- n1nc(n2nc(sc12)-c3ccccc3)Cc4ccccc4
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
- 80.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.386 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.465
- 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 · 3027241