Molecule card · MolClass #44125
4264034
4264034: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4264034Mitochondrial Fusion · compound_name
- MolClass ID
- 44125
- InChIKey
- JWKQMOMNGNJFCY-UHFFFAOYSA-N
- Canonical SMILES
- COCCCN4C(=O)C(O)=C(C(=O)c1ccc2OC(C)Cc2(c1))C4(c3cccnc3)
- Standard InChI
- InChI=1S/C23H24N2O5/c1-14-11-17-12-15(6-7-18(17)30-14)21(26)19-20(16-5-3-8-24-13-16)25(9-4-10-29-2)23(28)22(19)27/h3,5-8,12-14,20,27H,4,9-11H2,1-2H3
- Stored Murcko scaffold
- n1cccc(c1)C2[N][CH]C=C2[CH]c3ccc4OCCc4c3
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
- 88.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 408.448 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.587
- 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.
Mitochondrial Fusion
Dataset #19 · 4264034