Molecule card · MolClass #32327
17410199
17410199: 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
- 17410199Antifungal Pump Inhibitors · compound_name17410199Mitochondrial Fusion · compound_name
- MolClass ID
- 32327
- InChIKey
- RFAHPJXJDURFLD-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CC(=O)OCc1cn(nn1)c2ccccc2
- Standard InChI
- InChI=1S/C14H17N3O2/c1-11(2)8-14(18)19-10-12-9-17(16-15-12)13-6-4-3-5-7-13/h3-7,9,11H,8,10H2,1-2H3
- Stored Murcko scaffold
- n1nn(cc1)-c2ccccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 259.304 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.798
- 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 · 17410199
Mitochondrial Fusion
Dataset #19 · 17410199