Molecule card · MolClass #44792
3715970
3715970: 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
- 3715970Mitochondrial Fusion · compound_name
- MolClass ID
- 44792
- InChIKey
- WRFVGQZFOPPTSM-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1ccc(cc1)COc2ccc(cc2)C4C5=C(O)CCCC5(=Nc3onc(C)c34)
- Standard InChI
- InChI=1S/C26H24N2O5/c1-15-22-23(24-20(4-3-5-21(24)29)27-25(22)33-28-15)17-10-12-19(13-11-17)32-14-16-6-8-18(9-7-16)26(30)31-2/h6-13,23,29H,3-5,14H2,1-2H3
- Stored Murcko scaffold
- n1oc2N=C3C(=CCCC3)C(c4ccc(OCc5ccccc5)cc4)c2c1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 444.48 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.346
- 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 · 3715970