Molecule card · MolClass #15129
1984108
1984108: 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
- 15129
- InChIKey
- FIZXFIDTXATGGG-UHFFFAOYSA-N
- Canonical SMILES
- Nc1cc(O)nc2nnc(n12)SCc3ccccc3
- Standard InChI
- InChI=1S/C12H11N5OS/c13-9-6-10(18)14-11-15-16-12(17(9)11)19-7-8-4-2-1-3-5-8/h1-6H,7,13H2,(H,14,15,18)
- Stored Murcko scaffold
- n1nc(SCc2ccccc2)n3cccnc13
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.315 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.847
- 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 · 1984108