Molecule card · MolClass #29048
14736399
14736399: 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
- 14736399Antifungal Pump Inhibitors · compound_name14736399Mitochondrial Fusion · compound_name
- MolClass ID
- 29048
- InChIKey
- UYWSQSWMSPEBTH-UHFFFAOYSA-O
- Canonical SMILES
- O=C(Cc1ccccc1)OCCNC(=O)c2ccc[n+]c2
- Standard InChI
- InChI=1S/C16H16N2O3/c19-15(11-13-5-2-1-3-6-13)21-10-9-18-16(20)14-7-4-8-17-12-14/h1-8,12H,9-11H2,(H,18,20)/p+1
- Stored Murcko scaffold
- O([CH]Cc1ccccc1)CCN[CH]c2ccc[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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.318 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.202
- 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 · 14736399
Mitochondrial Fusion
Dataset #19 · 14736399