Molecule card · MolClass #31325
4264077
4264077: 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
- 4264077Antifungal Pump Inhibitors · compound_name4264077Mitochondrial Fusion · compound_name
- MolClass ID
- 31325
- InChIKey
- NPEYKIQWQKYYPX-UUILKARUSA-N
- Canonical SMILES
- CC=CN3C(=O)N(CC=C)c2cccc1cccc3(c12)
- Standard InChI
- InChI=1S/C17H16N2O/c1-3-11-18-14-9-5-7-13-8-6-10-15(16(13)14)19(12-4-2)17(18)20/h3-10,12H,1,11H2,2H3/b12-4+
- Stored Murcko scaffold
- n1cnc2cccc3cccc1c23
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.
- 2063811#17417
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 23.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 264.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.391
- 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 · 4264077
Mitochondrial Fusion
Dataset #19 · 4264077