Molecule card · MolClass #15127
1950704
1950704: 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
- 15127
- InChIKey
- HDIRCNIZLHQODB-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)CSc2nnnn2(c1ccccc1(F))
- Standard InChI
- InChI=1S/C11H11FN4O2S/c1-2-18-10(17)7-19-11-13-14-15-16(11)9-6-4-3-5-8(9)12/h3-6H,2,7H2,1H3
- Stored Murcko scaffold
- n1ncn(n1)-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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.296 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.812
- 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 · 1950704