Molecule card · MolClass #32642
22415799
22415799: 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
- 22415799Antifungal Pump Inhibitors · compound_name22415799Mitochondrial Fusion · compound_name
- MolClass ID
- 32642
- InChIKey
- FAAQXWJXJOKAQW-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)C(=O)n3cnc(c1ccccc1)c3(c2ccccc2)
- Standard InChI
- InChI=1S/C20H21N3O/c1-3-22(4-2)20(24)23-15-21-18(16-11-7-5-8-12-16)19(23)17-13-9-6-10-14-17/h5-15H,3-4H2,1-2H3
- Stored Murcko scaffold
- [N]1C=NC(c2ccccc2)=C1c3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.401 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.178
- 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 · 22415799
Mitochondrial Fusion
Dataset #19 · 22415799