Molecule card · MolClass #32731
22411905
22411905: 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
- 22411905Antifungal Pump Inhibitors · compound_name22411905Mitochondrial Fusion · compound_name
- MolClass ID
- 32731
- InChIKey
- KCZIYFVJTLHOFN-UHFFFAOYSA-N
- Canonical SMILES
- COc2cc(OC)c1c(cccc1(OC))n2
- Standard InChI
- InChI=1S/C12H13NO3/c1-14-9-6-4-5-8-12(9)10(15-2)7-11(13-8)16-3/h4-7H,1-3H3
- Stored Murcko scaffold
- n1cccc2ccccc12
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.
- LOPAC 00503#298
- LOPAC 01328#316
- LOPAC 00360#389
- LOPAC 00915#463
- LOPAC 00372#650
- Dibucaine#1386
- Primaquine diphosphate#1497
- Clioquinol#1952
- CHLOROXINE#2112
- CLOXYQUIN#2123
- CHLOROACETOXYQUINOLINE#2125
- BROXYQUINOLINE#2252
- 578-66-5#2549
- 611-35-8#2556
- 56961-79-6#2700
- 59-00-7#2745
- 580-17-6#2771
- 612-57-7#2789
- 523-61-5#2842
- 16650-32-1#2997
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- 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
- 40.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 219.237 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.598
- 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 · 22411905
Mitochondrial Fusion
Dataset #19 · 22411905