Molecule card · MolClass #33801
17408820
17408820: 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
- 17408820Antifungal Pump Inhibitors · compound_name17408820Mitochondrial Fusion · compound_name
- MolClass ID
- 33801
- InChIKey
- GCMJZTYDJGPOQW-IZZDOVSWSA-N
- Canonical SMILES
- COc1ccc(cc1)C=Cc2cc(o[n+]2(C))c3ccc(C)cc3
- Standard InChI
- InChI=1S/C20H20NO2/c1-15-4-9-17(10-5-15)20-14-18(21(2)23-20)11-6-16-7-12-19(22-3)13-8-16/h4-14H,1-3H3/q+1/b11-6+
- Stored Murcko scaffold
- o1[nH+]c(C=Cc2ccccc2)cc1-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.
No other molecules currently have this stored scaffold.
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 26.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.379 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.771
- 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 · 17408820
Mitochondrial Fusion
Dataset #19 · 17408820