Molecule card · MolClass #17275
1931342
1931342: 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
- 17275
- InChIKey
- RDEZUZJQSMCZLW-ZSOIEALJSA-N
- Canonical SMILES
- Cc2cc1C(=NNC(N)=S)C(=O)N(C)c1c(c2)Br
- Standard InChI
- InChI=1S/C11H11BrN4OS/c1-5-3-6-8(14-15-11(13)18)10(17)16(2)9(6)7(12)4-5/h3-4H,1-2H3,(H3,13,15,18)/b14-8-
- Stored Murcko scaffold
- [N]1[CH][CH]c2ccccc12
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.201 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.902
- 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 · 1931342