Molecule card · MolClass #15917
2063494
2063494: 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
- 15917
- InChIKey
- WVMPGYOYMDALAR-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nnc(n1c2ccccc2)SCC#N
- Standard InChI
- InChI=1S/C11H10N4S/c1-9-13-14-11(16-8-7-12)15(9)10-5-3-2-4-6-10/h2-6H,8H2,1H3
- Stored Murcko scaffold
- n1ncn(c1)-c2ccccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- 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
- 79.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 230.29 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.796
- 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 · 2063494