Molecule card · MolClass #26236
14744452
14744452: 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
- 14744452Antifungal Pump Inhibitors · compound_name14744452Mitochondrial Fusion · compound_name
- MolClass ID
- 26236
- InChIKey
- NVKIURJVXMOXJA-UHFFFAOYSA-O
- Canonical SMILES
- CN(C)c1cccc(c1)[N+]=C2C=C(CC(C)(C)C2)N3CCOCC3
- Standard InChI
- InChI=1S/C20H29N3O/c1-20(2)14-17(13-19(15-20)23-8-10-24-11-9-23)21-16-6-5-7-18(12-16)22(3)4/h5-7,12-13H,8-11,14-15H2,1-4H3/p+1
- Stored Murcko scaffold
- O1CCN(C2=CC(=[NH+]c3ccccc3)CCC2)CC1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.472 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.938
- 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 · 14744452
Mitochondrial Fusion
Dataset #19 · 14744452