Molecule card · MolClass #16963
1910855
1910855: 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
- 16963
- InChIKey
- BNGSSQBXZCESEO-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccn3c(c1)nc(C)c3(C(=O)CSc2cccc(c2)C(F)(F)F)
- Standard InChI
- InChI=1S/C18H15F3N2OS/c1-11-6-7-23-16(8-11)22-12(2)17(23)15(24)10-25-14-5-3-4-13(9-14)18(19,20)21/h3-9H,10H2,1-2H3
- Stored Murcko scaffold
- n1cc([CH]CSc2ccccc2)n3ccccc13
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.
- 17409833#47310
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.386 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.56
- 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 · 1910855