Molecule card · MolClass #16640
1921385
1921385: 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
- 16640
- InChIKey
- BPGKCTZZDGOYRW-UHFFFAOYSA-N
- Canonical SMILES
- CCNC(=O)NN=C2N(C)c1ccccc1S2
- Standard InChI
- InChI=1S/C11H14N4OS/c1-3-12-10(16)13-14-11-15(2)8-6-4-5-7-9(8)17-11/h4-7H,3H2,1-2H3,(H2,12,13,16)
- Stored Murcko scaffold
- S1[CH]Nc2ccccc12
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 250.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.427
- 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 · 1921385