Molecule card · MolClass #29252
14740318
14740318: 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
- 14740318Antifungal Pump Inhibitors · compound_name14740318Mitochondrial Fusion · compound_name
- MolClass ID
- 29252
- InChIKey
- JOHLXSYQNOBEBL-WQLSENKSSA-N
- Canonical SMILES
- CNC(=O)C=C2NC(C)(C)Cc1ccccc12
- Standard InChI
- InChI=1S/C14H18N2O/c1-14(2)9-10-6-4-5-7-11(10)12(16-14)8-13(17)15-3/h4-8,16H,9H2,1-3H3,(H,15,17)/b12-8-
- Stored Murcko scaffold
- c1ccc2c(c1)[CH]NCC2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 41.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 230.306 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.822
- 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 · 14740318
Mitochondrial Fusion
Dataset #19 · 14740318