Molecule card · MolClass #26911
14732577
14732577: 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
- 14732577Antifungal Pump Inhibitors · compound_name14732577Mitochondrial Fusion · compound_name
- MolClass ID
- 26911
- InChIKey
- KFCJIZORNFTGBV-UHFFFAOYSA-N
- Canonical SMILES
- O=C2Oc1ccccc1C=3CC(C(F)(F)F)SC2=3
- Standard InChI
- InChI=1S/C12H7F3O2S/c13-12(14,15)9-5-7-6-3-1-2-4-8(6)17-11(16)10(7)18-9/h1-4,9H,5H2
- Stored Murcko scaffold
- O1[CH]C=2SCCC2c3ccccc13
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.245 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.506
- 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 · 14732577
Mitochondrial Fusion
Dataset #19 · 14732577