Molecule card · MolClass #28974
24804841
24804841: 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
- 24804841Antifungal Pump Inhibitors · compound_name24804841Mitochondrial Fusion · compound_name
- MolClass ID
- 28974
- InChIKey
- LDUGLUSMNLSPLG-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)NC(NC2OCCOC2(OC(C)=O))=S
- Standard InChI
- InChI=1S/C14H18N2O4S/c1-9-3-5-11(6-4-9)15-14(21)16-12-13(20-10(2)17)19-8-7-18-12/h3-6,12-13H,7-8H2,1-2H3,(H2,15,16,21)
- Stored Murcko scaffold
- O1CCOC(N[CH]Nc2ccccc2)C1
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.
- 24829956#39782
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.37 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.917
- 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 · 24804841
Mitochondrial Fusion
Dataset #19 · 24804841