Molecule card · MolClass #15150
1910593
1910593: 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
- 15150
- InChIKey
- UBYOHIRKWBAAOM-UHFFFAOYSA-N
- Canonical SMILES
- FC(F)(F)C1CCC(NC1)Sc2ccc3nnc(n3(n2))C(F)(F)Cl
- Standard InChI
- InChI=1S/C12H5ClF5N5S/c13-11(14,15)10-21-20-7-2-4-9(22-23(7)10)24-8-3-1-6(5-19-8)12(16,17)18/h1-5H
- Stored Murcko scaffold
- n1nc2ccc(nn2c1)Sc3ncccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.713 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.182
- 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 · 1910593