Molecule card · MolClass #26740
24828948
24828948: 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
- 24828948Antifungal Pump Inhibitors · compound_name24828948Mitochondrial Fusion · compound_name
- MolClass ID
- 26740
- InChIKey
- OORYREWXXLMGEH-GXDHUFHOSA-N
- Canonical SMILES
- O=S1(=O)(CCC(C1)n4ncc3CCC(=Cc2ccccc2)c34)
- Standard InChI
- InChI=1S/C17H18N2O2S/c20-22(21)9-8-16(12-22)19-17-14(6-7-15(17)11-18-19)10-13-4-2-1-3-5-13/h1-5,10-11,16H,6-9,12H2/b14-10+
- Stored Murcko scaffold
- n1cc2c(C(=Cc3ccccc3)CC2)n1C4CSCC4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.404 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.569
- 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 · 24828948
Mitochondrial Fusion
Dataset #19 · 24828948