Molecule card · MolClass #18357
1908235
1908235: 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
- 18357
- InChIKey
- MHEHOXGHXATYKP-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c3c(OCc1cccc(c1)C(F)(F)F)c2cccnc2s3
- Standard InChI
- InChI=1S/C17H12F3NO3S/c1-23-16(22)14-13(12-6-3-7-21-15(12)25-14)24-9-10-4-2-5-11(8-10)17(18,19)20/h2-8H,9H2,1H3
- Stored Murcko scaffold
- n1cccc2c1scc2OCc3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.344 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.774
- 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 · 1908235