Molecule card · MolClass #33789
17508514
17508514: 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
- 17508514Antifungal Pump Inhibitors · compound_name17508514Mitochondrial Fusion · compound_name
- MolClass ID
- 33789
- InChIKey
- PWFFLMWBGRKFOX-UHFFFAOYSA-O
- Canonical SMILES
- CCn3c1ccc(cc1[n+](CC)c3(C=CNc2ccccc2))Cl
- Standard InChI
- InChI=1S/C19H20ClN3/c1-3-22-17-11-10-15(20)14-18(17)23(4-2)19(22)12-13-21-16-8-6-5-7-9-16/h5-14H,3-4H2,1-2H3/p+1
- Stored Murcko scaffold
- c1ccc(cc1)NC=Cc2[nH]c3ccccc3[nH+]2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 20.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.844 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.856
- 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 · 17508514
Mitochondrial Fusion
Dataset #19 · 17508514