Molecule card · MolClass #26547
24791705
24791705: 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
- 24791705Antifungal Pump Inhibitors · compound_name24791705Mitochondrial Fusion · compound_name
- MolClass ID
- 26547
- InChIKey
- DUDRNQSELWIQFS-UHFFFAOYSA-N
- Canonical SMILES
- Cc2ccc3OC(O)c1cc4c(O)nc(nc4(nc1c3(c2)))SC
- Standard InChI
- InChI=1S/C16H13N3O3S/c1-7-3-4-11-8(5-7)12-9(15(21)22-11)6-10-13(17-12)18-16(23-2)19-14(10)20/h3-6,15,21H,1-2H3,(H,17,18,19,20)
- Stored Murcko scaffold
- n1cnc2nc3-c4ccccc4OCc3cc2c1
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.359 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.796
- 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 · 24791705
Mitochondrial Fusion
Dataset #19 · 24791705