Molecule card · MolClass #34010
26668455
26668455: 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
- 26668455Antifungal Pump Inhibitors · compound_name4263641Mitochondrial Fusion · compound_name
- MolClass ID
- 34010
- InChIKey
- CEAKLTKTWVZFQW-UHFFFAOYSA-N
- Canonical SMILES
- C=CCN5C(=O)C1(c2ccccc2(OC(N)=C1(C(=O)OCC)))C=4C(=O)Oc3ccccc3C=45
- Standard InChI
- InChI=1S/C25H20N2O6/c1-3-13-27-20-14-9-5-7-11-16(14)33-23(29)18(20)25(24(27)30)15-10-6-8-12-17(15)32-21(26)19(25)22(28)31-4-2/h3,5-12H,1,4,13,26H2,2H3
- Stored Murcko scaffold
- [N]1[CH]C2(C=COc3ccccc32)C=4[CH]Oc5ccccc5C14
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 444.437 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.923
- 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 · 26668455
Mitochondrial Fusion
Dataset #19 · 4263641