Molecule card · MolClass #17874
1974421
1974421: 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
- 17874
- InChIKey
- VXAPLOXEECSETK-UHFFFAOYSA-N
- Canonical SMILES
- O=C4N3c1ccccc1Sc2cccc(c23)C4(O)C(F)(F)F
- Standard InChI
- InChI=1S/C15H8F3NO2S/c16-15(17,18)14(21)8-4-3-7-11-12(8)19(13(14)20)9-5-1-2-6-10(9)22-11/h1-7,21H
- Stored Murcko scaffold
- S1c2ccccc2N3[CH]Cc4cccc1c43
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.291 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.618
- 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 · 1974421