Molecule card · MolClass #29451
24797788
24797788: 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
- 24797788Antifungal Pump Inhibitors · compound_name24797788Mitochondrial Fusion · compound_name
- MolClass ID
- 29451
- InChIKey
- AEZCSVUXFDTMOY-UHFFFAOYSA-N
- Canonical SMILES
- C=CCc1cc2c3ccccc3(C(=O)Oc2(c(C)c1(O)))
- Standard InChI
- InChI=1S/C17H14O3/c1-3-6-11-9-14-12-7-4-5-8-13(12)17(19)20-16(14)10(2)15(11)18/h3-5,7-9,18H,1,6H2,2H3
- Stored Murcko scaffold
- O1[CH]c2ccccc2-c3ccccc13
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.
- 641-38-3#6578
- 23452-05-3#6970
- 51640-90-5#7594
- 6623-66-1#8623
- 6638-64-8#8645
- 1197081#16126
- 26664643#30526
- 24840660#33501
- 22416848#39627
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 266.292 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.344
- 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 · 24797788
Mitochondrial Fusion
Dataset #19 · 24797788