Molecule card · MolClass #27143
14727854
14727854: 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
- 14727854Antifungal Pump Inhibitors · compound_name14727854Mitochondrial Fusion · compound_name
- MolClass ID
- 27143
- InChIKey
- SXPDAFKKIVJWOR-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)C4CCC(C)CC4(OC(=O)C=1CCN3C=1c2ccccc2S3(=O)(=O))
- Standard InChI
- InChI=1S/C21H27NO4S/c1-13(2)15-9-8-14(3)12-18(15)26-21(23)17-10-11-22-20(17)16-6-4-5-7-19(16)27(22,24)25/h4-7,13-15,18H,8-12H2,1-3H3
- Stored Murcko scaffold
- O([CH]C1=C2c3ccccc3SN2CC1)C4CCCCC4
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 389.51 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.42
- 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 · 14727854
Mitochondrial Fusion
Dataset #19 · 14727854