Molecule card · MolClass #13467
1920309
1920309: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 13467
- InChIKey
- CFYDBNUSJMELMS-DNTJNYDQSA-N
- Canonical SMILES
- Oc4ccc(C=NNc3ncnc2c3(c1CCCCc1s2))c(O)c4
- Standard InChI
- InChI=1S/C17H16N4O2S/c22-11-6-5-10(13(23)7-11)8-20-21-16-15-12-3-1-2-4-14(12)24-17(15)19-9-18-16/h5-9,22-23H,1-4H2,(H,18,19,21)/b20-8+
- Stored Murcko scaffold
- N(=Cc1ccccc1)Nc2ncnc3sc4c(c32)CCCC4
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.401 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.779
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1920309
Auto-fluorescence Prediction
Dataset #13 · 1920309