Molecule card · MolClass #32980
14729730
14729730: 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
- 14729730Antifungal Pump Inhibitors · compound_name14729730Mitochondrial Fusion · compound_name
- MolClass ID
- 32980
- InChIKey
- XIRJJCXWVDGAGY-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C2=NNC3C(=O)N(C1CCCCC1)C(=O)C23
- Standard InChI
- InChI=1S/C14H19N3O4/c1-2-21-14(20)11-9-10(15-16-11)13(19)17(12(9)18)8-6-4-3-5-7-8/h8-10,15H,2-7H2,1H3
- Stored Murcko scaffold
- N1=CC2[CH]N([CH]C2N1)C3CCCCC3
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.
- 24794225#28336
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.319 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.039
- 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 · 14729730
Mitochondrial Fusion
Dataset #19 · 14729730