Molecule card · MolClass #28655
17415417
17415417: 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
- 17415417Antifungal Pump Inhibitors · compound_name17415417Mitochondrial Fusion · compound_name
- MolClass ID
- 28655
- InChIKey
- LGDWSMLDYQYJBZ-UHFFFAOYSA-O
- Canonical SMILES
- CC(=O)Oc1ccc(OC(C)=O)c(c1)SCCCCC[N+]2CCOCC2
- Standard InChI
- InChI=1S/C19H27NO5S/c1-15(21)24-17-6-7-18(25-16(2)22)19(14-17)26-13-5-3-4-8-20-9-11-23-12-10-20/h6-7,14H,3-5,8-13H2,1-2H3/p+1
- Stored Murcko scaffold
- O1CC[NH+](CC1)CCCCCSc2ccccc2
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
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.496 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.637
- 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 · 17415417
Mitochondrial Fusion
Dataset #19 · 17415417