Molecule card · MolClass #30994
4258872
4258872: 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
- 4258872Antifungal Pump Inhibitors · compound_name4258872Mitochondrial Fusion · compound_name
- MolClass ID
- 30994
- InChIKey
- JGLZCHMYOFLXJB-HPNDGRJYSA-N
- Canonical SMILES
- COc1ccc(cc1)COC(O)=C4C(C)=NC=2CC(C)C(C(=O)OC)C(=O)C=2C4(c3ccc(C)o3)
- Standard InChI
- InChI=1S/C27H29NO7/c1-14-12-19-23(25(29)21(14)26(30)33-5)24(20-11-6-15(2)35-20)22(16(3)28-19)27(31)34-13-17-7-9-18(32-4)10-8-17/h6-11,14,21,24,31H,12-13H2,1-5H3/b27-22+
- Stored Murcko scaffold
- N1=CC(=COCc2ccccc2)C(c3occc3)C=4[CH]CCCC14
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 479.523 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.629
- 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 · 4258872
Mitochondrial Fusion
Dataset #19 · 4258872