Molecule card · MolClass #31418
17508324
17508324: 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
- 17508324Antifungal Pump Inhibitors · compound_name17508324Mitochondrial Fusion · compound_name
- MolClass ID
- 31418
- InChIKey
- QCDKBEKYDAYBEL-UHFFFAOYSA-O
- Canonical SMILES
- NC(=O)c1ccc[n+](c1)Cc3cccc2ccccc23
- Standard InChI
- InChI=1S/C17H14N2O/c18-17(20)15-8-4-10-19(12-15)11-14-7-3-6-13-5-1-2-9-16(13)14/h1-10,12H,11H2,(H-,18,20)/p+1
- Stored Murcko scaffold
- c1cc[n+](cc1)Cc2cccc3ccccc32
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 263.314 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.093
- 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 · 17508324
Mitochondrial Fusion
Dataset #19 · 17508324