Molecule card · MolClass #28159
24824423
24824423: 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
- 24824423Antifungal Pump Inhibitors · compound_name24824423Mitochondrial Fusion · compound_name
- MolClass ID
- 28159
- InChIKey
- GAAVXFWCTHXPOI-IINYFYTJSA-N
- Canonical SMILES
- NC(N4OCC3COc2ccc1ccccc1c2C34)=S
- Standard InChI
- InChI=1S/C15H14N2O2S/c16-15(20)17-14-10(8-19-17)7-18-12-6-5-9-3-1-2-4-11(9)13(12)14/h1-6,10,14H,7-8H2,(H2,16,20)/t10-,14+/m0/s1
- Stored Murcko scaffold
- [N]1OCC2COc3ccc4ccccc4c3C12
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 286.351 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.365
- 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 · 24824423
Mitochondrial Fusion
Dataset #19 · 24824423