Molecule card · MolClass #29154
24785470
24785470: 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
- 24785470Antifungal Pump Inhibitors · compound_name24785470Mitochondrial Fusion · compound_name
- MolClass ID
- 29154
- InChIKey
- OWUWZAVJFQJYSL-JZUNLKODSA-N
- Canonical SMILES
- COc4ccc(C=CC(O)=C3C(=O)NC1(C)(CC3(c2ccccc2(O1))))c(OC)c4(OC)
- Standard InChI
- InChI=1S/C24H25NO6/c1-24-13-16(15-7-5-6-8-18(15)31-24)20(23(27)25-24)17(26)11-9-14-10-12-19(28-2)22(30-4)21(14)29-3/h5-12,16,26H,13H2,1-4H3,(H,25,27)/b11-9+,20-17-
- Stored Murcko scaffold
- O1c2ccccc2C3C(=CC=Cc4ccccc4)[CH]NC1C3
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.
- 24783482#38246
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 423.459 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.17
- 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 · 24785470
Mitochondrial Fusion
Dataset #19 · 24785470