Molecule card · MolClass #29416
24821417
24821417: 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
- 24821417Antifungal Pump Inhibitors · compound_name24821417Mitochondrial Fusion · compound_name
- MolClass ID
- 29416
- InChIKey
- JDDJVVMBZGZBEZ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C1CNc2cc(ccc2(O1))S(=O)(=O)CC
- Standard InChI
- InChI=1S/C13H17NO5S/c1-3-18-13(15)12-8-14-10-7-9(20(16,17)4-2)5-6-11(10)19-12/h5-7,12,14H,3-4,8H2,1-2H3
- Stored Murcko scaffold
- O1c2ccccc2NCC1
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.
- 14743789#33367
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.344 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.91
- 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 · 24821417
Mitochondrial Fusion
Dataset #19 · 24821417