Molecule card · MolClass #33215
24781997
24781997: 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
- 24781997Antifungal Pump Inhibitors · compound_name24781997Mitochondrial Fusion · compound_name
- MolClass ID
- 33215
- InChIKey
- PXIJCSZNPGOKCC-UHFFFAOYSA-O
- Canonical SMILES
- CCC(=Cc2oc1cc3ccccc3(cc1[n+]2(CC)))Nc4ccccc4
- Standard InChI
- InChI=1S/C23H22N2O/c1-3-19(24-20-12-6-5-7-13-20)16-23-25(4-2)21-14-17-10-8-9-11-18(17)15-22(21)26-23/h5-16H,3-4H2,1-2H3/p+1
- Stored Murcko scaffold
- o1c(C=CNc2ccccc2)[nH+]c3cc4ccccc4cc13
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.442 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.152
- 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 · 24781997
Mitochondrial Fusion
Dataset #19 · 24781997