Molecule card · MolClass #33499
17514041
17514041: 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
- 17514041Antifungal Pump Inhibitors · compound_name17514041Mitochondrial Fusion · compound_name
- MolClass ID
- 33499
- InChIKey
- JFFGJBXTRSTZMO-UHFFFAOYSA-N
- Canonical SMILES
- CC3(C1CCCC3(C1S(=O)(=O)c2ccccc2))Br
- Standard InChI
- InChI=1S/C14H17BrO2S/c1-14(15)11-8-5-9-12(14)13(11)18(16,17)10-6-3-2-4-7-10/h2-4,6-7,11-13H,5,8-9H2,1H3
- Stored Murcko scaffold
- S(c1ccccc1)C2C3CCCC2C3
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.254 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.053
- 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 · 17514041
Mitochondrial Fusion
Dataset #19 · 17514041