Molecule card · MolClass #31642
4259093
4259093: 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
- 4259093Antifungal Pump Inhibitors · compound_name4259093Mitochondrial Fusion · compound_name
- MolClass ID
- 31642
- InChIKey
- FZPYMNOBFYWKFC-UHFFFAOYSA-N
- Canonical SMILES
- Cc2ccc(CCNc1ccccc1)c[n+]2([O-])
- Standard InChI
- InChI=1S/C14H16N2O/c1-12-7-8-13(11-16(12)17)9-10-15-14-5-3-2-4-6-14/h2-8,11,15H,9-10H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)NCCc2ccc[nH+]c2
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 228.29 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.164
- 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 · 4259093
Mitochondrial Fusion
Dataset #19 · 4259093