Molecule card · MolClass #25617
4246881
4246881: 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
- 4246881Antifungal Pump Inhibitors · compound_name4246881Mitochondrial Fusion · compound_name
- MolClass ID
- 25617
- InChIKey
- WXEDZWFMFLUNSB-UHFFFAOYSA-N
- Canonical SMILES
- CC2(C)(Cc1noc(N)c1C(C)(C)N2(O))
- Standard InChI
- InChI=1S/C10H17N3O2/c1-9(2)5-6-7(8(11)15-12-6)10(3,4)13(9)14/h14H,5,11H2,1-4H3
- Stored Murcko scaffold
- n1occ2c1CCNC2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 211.261 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.747
- 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 · 4246881
Mitochondrial Fusion
Dataset #19 · 4246881