Molecule card · MolClass #31443
14733663
14733663: 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
- 14733663Antifungal Pump Inhibitors · compound_name14733663Mitochondrial Fusion · compound_name
- MolClass ID
- 31443
- InChIKey
- CWIUDZUHMUXNST-UHFFFAOYSA-N
- Canonical SMILES
- Cc3ccccc3(NC2(C#N)(C(=O)Nc1ccccc12))
- Standard InChI
- InChI=1S/C16H13N3O/c1-11-6-2-4-8-13(11)19-16(10-17)12-7-3-5-9-14(12)18-15(16)20/h2-9,19H,1H3,(H,18,20)
- Stored Murcko scaffold
- c1ccc(cc1)NC2[CH]Nc3ccccc32
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.
- 14732420#45886
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 263.295 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.364
- 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 · 14733663
Mitochondrial Fusion
Dataset #19 · 14733663