Molecule card · MolClass #25758
850634
850634: 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
- 850634Antifungal Pump Inhibitors · compound_name850634Mitochondrial Fusion · compound_name
- MolClass ID
- 25758
- InChIKey
- DPWDKYYZDRKCND-RVDMUPIBSA-N
- Canonical SMILES
- CC1(CC2(O)(C(CCCC2(=[N+]1([O-])))=NO))(N3CCCCC3)
- Standard InChI
- InChI=1S/C14H23N3O3/c1-13(16-8-3-2-4-9-16)10-14(18)11(15-19)6-5-7-12(14)17(13)20/h18-19H,2-10H2,1H3/b15-11+
- Stored Murcko scaffold
- [CH]1CCCC2=[NH+]C(N3CCCCC3)CC12
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.351 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.114
- 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 · 850634
Mitochondrial Fusion
Dataset #19 · 850634