Molecule card · MolClass #26713
24829750
24829750: 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
- 24829750Antifungal Pump Inhibitors · compound_name24829363Mitochondrial Fusion · compound_name
- MolClass ID
- 26713
- InChIKey
- WYYJSVREMNWIRS-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccccc1n2c(c[n+]3c4ccccc4(CCc23))c5ccccc5
- Standard InChI
- InChI=1S/C24H21N2O/c1-27-23-14-8-7-13-21(23)26-22(18-9-3-2-4-10-18)17-25-20-12-6-5-11-19(20)15-16-24(25)26/h2-14,17H,15-16H2,1H3/q+1
- Stored Murcko scaffold
- c1ccc(cc1)-c2c[n+]3-c4ccccc4CCc3n2-c5ccccc5
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.
- 24829585#39021
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 18.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 353.437 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.469
- 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 · 24829750
Mitochondrial Fusion
Dataset #19 · 24829363