Molecule card · MolClass #16085
2069097
2069097: 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
- 16085
- InChIKey
- GAYJWTKLFXLFGW-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc2c(nc1ncccn12)c3cccs3)c4ccco4
- Standard InChI
- InChI=1S/C15H10N4O2S/c20-14(10-4-1-8-21-10)18-13-12(11-5-2-9-22-11)17-15-16-6-3-7-19(13)15/h1-9H,(H,18,20)
- Stored Murcko scaffold
- n1cccn2c1nc(-c3sccc3)c2N[CH]c4occc4
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
- 100.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.332 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.579
- 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 · 2069097