Molecule card · MolClass #17254
2070337
2070337: 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
- 17254
- InChIKey
- XLTBWSVTKQDHQU-VQHVLOKHSA-N
- Canonical SMILES
- CN(C)C=C2C(=O)NN=C2(CSC1CCCCN1)
- Standard InChI
- InChI=1S/C12H14N4OS/c1-16(2)7-9-10(14-15-12(9)17)8-18-11-5-3-4-6-13-11/h3-7H,8H2,1-2H3,(H,15,17)/b9-7+
- Stored Murcko scaffold
- n1ccccc1SCc2n[nH]cc2
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.
No other molecules currently have this stored scaffold.
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 262.332 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.722
- 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 · 2070337