Molecule card · MolClass #32331
17411071
17411071: 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
- 17411071Antifungal Pump Inhibitors · compound_name17411071Mitochondrial Fusion · compound_name
- MolClass ID
- 32331
- InChIKey
- WXXVPPOBKXRDER-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c2nc(O)cc(CN1CC(C)OC(C)C1)n2
- Standard InChI
- InChI=1S/C14H23N3O2/c1-9(2)14-15-12(5-13(18)16-14)8-17-6-10(3)19-11(4)7-17/h5,9-11H,6-8H2,1-4H3,(H,15,16,18)
- Stored Murcko scaffold
- n1cnc(cc1)CN2CCOCC2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 265.352 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.272
- 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 · 17411071
Mitochondrial Fusion
Dataset #19 · 17411071