Molecule card · MolClass #33791
24803104
24803104: 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
- 24803104Antifungal Pump Inhibitors · compound_name24803104Mitochondrial Fusion · compound_name
- MolClass ID
- 33791
- InChIKey
- HKEMYTWAKHQZKB-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c1ccc3c(c1)[n+](CC)c(C)n3(c2ccccc2)
- Standard InChI
- InChI=1S/C19H21N2O2/c1-4-20-14(3)21(16-9-7-6-8-10-16)17-12-11-15(13-18(17)20)19(22)23-5-2/h6-13H,4-5H2,1-3H3/q+1
- Stored Murcko scaffold
- c1ccc(cc1)-n2c[nH+]c3ccccc32
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.383 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.163
- 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 · 24803104
Mitochondrial Fusion
Dataset #19 · 24803104