Molecule card · MolClass #18289
2074705
2074705: 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
- 18289
- InChIKey
- ZESDBDFSBMEBAE-UHFFFAOYSA-N
- Canonical SMILES
- CN1CNC(=NC1)SCc2cccc(C#N)c2
- Standard InChI
- InChI=1S/C12H14N4S/c1-16-8-14-12(15-9-16)17-7-11-4-2-3-10(5-11)6-13/h2-5H,7-9H2,1H3,(H,14,15)
- Stored Murcko scaffold
- N1=C(SCc2ccccc2)NCNC1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 246.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.604
- 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 · 2074705