Molecule card · MolClass #18192
3120889
3120889: 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
- 18192
- InChIKey
- YOKCHOPRAARVPH-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc2c(nc1ccccn12)c3cccs3)c4cccc(c4)C(F)(F)F
- Standard InChI
- InChI=1S/C19H12F3N3OS/c20-19(21,22)13-6-3-5-12(11-13)18(26)24-17-16(14-7-4-10-27-14)23-15-8-1-2-9-25(15)17/h1-11H,(H,24,26)
- Stored Murcko scaffold
- n1c2ccccn2c(N[CH]c3ccccc3)c1-c4sccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 387.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.371
- 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 · 3120889