Molecule card · MolClass #17191
1988522
1988522: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4245791Antifungal Pump Inhibitors · compound_name4245791Mitochondrial Fusion · compound_name
- MolClass ID
- 17191
- InChIKey
- ZLEXSENZYPGFKA-UHFFFAOYSA-N
- Canonical SMILES
- CC(C(=O)N1CCCCC1)N2NCn3cccc3(C2(=O))
- Standard InChI
- InChI=1S/C14H18N4O2/c1-11(13(19)16-7-3-2-4-8-16)18-14(20)12-6-5-9-17(12)10-15-18/h5-6,9-11H,2-4,7-8H2,1H3
- Stored Murcko scaffold
- N1=Cn2cccc2[CH]N1C[CH]N3CCCCC3
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
- 5
- 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
- 37.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 274.319 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.779
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1988522
Antifungal Pump Inhibitors
Dataset #18 · 4245791
Mitochondrial Fusion
Dataset #19 · 4245791