Molecule card · MolClass #16129
3119793
3119793: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 7966151Antifungal Pump Inhibitors · compound_name4255420Mitochondrial Fusion · compound_name
- MolClass ID
- 16129
- InChIKey
- XECIQQVBKABCHR-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C3C2(O)(CC(OC1NC(C)CC(C)C12)(C(F)(F)F)S3)
- Standard InChI
- InChI=1S/C15H16F3NO4S/c1-4-22-12(20)10-13(21)6-14(24-10,15(16,17)18)23-11-9(13)7(2)5-8(3)19-11/h5,10,21H,4,6H2,1-3H3
- Stored Murcko scaffold
- n1cccc2c1OC3SCC2C3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.354 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.842
- 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 · 3119793
Antifungal Pump Inhibitors
Dataset #18 · 7966151
Mitochondrial Fusion
Dataset #19 · 4255420