Molecule card · MolClass #14915
3022380
3022380: 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
- 14915
- InChIKey
- CUNVZENLFRGHAB-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CSc3nnc2n3(c1ccccc1s2)
- Standard InChI
- InChI=1S/C12H13N3S2/c1-8(2)7-16-11-13-14-12-15(11)9-5-3-4-6-10(9)17-12/h3-6,8H,7H2,1-2H3
- Stored Murcko scaffold
- n1nc2sc3ccccc3n2c1
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.
- 7969250#32772
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 263.384 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.795
- 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 · 3022380