Molecule card · MolClass #25616
7973589
7973589: 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
- 7973589Antifungal Pump Inhibitors · compound_name7973589Mitochondrial Fusion · compound_name
- MolClass ID
- 25616
- InChIKey
- KEIHFIXVIPZFLH-UHFFFAOYSA-N
- Canonical SMILES
- CC3(CC2(O)(C(CCc1c2(no[n+]1([O-])))=[N+]3([O-])))(N4CCOCC4)
- Standard InChI
- InChI=1S/C13H18N4O5/c1-12(15-4-6-21-7-5-15)8-13(18)10(16(12)19)3-2-9-11(13)14-22-17(9)20/h18H,2-8H2,1H3
- Stored Murcko scaffold
- n1o[nH+]c2c1C3C(=[NH+]C(N4CCOCC4)C3)CC2
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
- 3
- 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
- 111.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.306 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -2.225
- 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 · 7973589
Mitochondrial Fusion
Dataset #19 · 7973589