Molecule card · MolClass #28924
24810697
24810697: 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
- 24810697Antifungal Pump Inhibitors · compound_name24810697Mitochondrial Fusion · compound_name
- MolClass ID
- 28924
- InChIKey
- HPCMONIPUVBCCY-UHFFFAOYSA-N
- Canonical SMILES
- O=C(C[N+]1(CCCCC1)CC#Cc2ccccc2)c3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C22H23ClNO/c23-21-13-11-20(12-14-21)22(25)18-24(15-5-2-6-16-24)17-7-10-19-8-3-1-4-9-19/h1,3-4,8-9,11-14H,2,5-6,15-18H2/q+1
- Stored Murcko scaffold
- C(#CC[N+]1(C[CH]c2ccccc2)CCCCC1)c3ccccc3
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.
- 24810763#41532
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 17.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.878 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.089
- 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 · 24810697
Mitochondrial Fusion
Dataset #19 · 24810697