Molecule card · MolClass #32233
24780855
24780855: 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
- 24780855Antifungal Pump Inhibitors · compound_name24780855Mitochondrial Fusion · compound_name
- MolClass ID
- 32233
- InChIKey
- DSECOSUJFQPALJ-UHFFFAOYSA-N
- Canonical SMILES
- Cc3n(Cc1ccccc1)c2ccc(cc2[n+]3(C))Cl
- Standard InChI
- InChI=1S/C16H16ClN2/c1-12-18(2)16-10-14(17)8-9-15(16)19(12)11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3/q+1
- Stored Murcko scaffold
- c1ccc(cc1)Cn2c[nH+]c3ccccc32
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 8.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.765 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.313
- 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 · 24780855
Mitochondrial Fusion
Dataset #19 · 24780855