Molecule card · MolClass #28116
859637
859637: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 859637Antifungal Pump Inhibitors · compound_name859637Mitochondrial Fusion · compound_name
- MolClass ID
- 28116
- InChIKey
- SLLBSUNKCIFVCJ-UXBLZVDNSA-N
- Canonical SMILES
- COC(=O)C(=C2OC=1C=C(C)OC(=O)C=1S2)C(F)(F)F
- Standard InChI
- InChI=1S/C11H7F3O5S/c1-4-3-5-7(9(16)18-4)20-10(19-5)6(8(15)17-2)11(12,13)14/h3H,1-2H3/b10-6+
- Stored Murcko scaffold
- O1C=CC=2O[CH]SC2[CH]1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.232 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.058
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 859637
Mitochondrial Fusion
Dataset #19 · 859637