Molecule card · MolClass #48140
14735720
14735720: 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
- 14735720Mitochondrial Fusion · compound_name
- MolClass ID
- 48140
- InChIKey
- XULFETJPYFSDIA-VBKFSLOCSA-N
- Canonical SMILES
- COc4cccc(C=C1N=C(OC1(=O))c3c(C)onc3(c2ccccc2))c4(OC)
- Standard InChI
- InChI=1S/C22H18N2O5/c1-13-18(19(24-29-13)14-8-5-4-6-9-14)21-23-16(22(25)28-21)12-15-10-7-11-17(26-2)20(15)27-3/h4-12H,1-3H3/b16-12-
- Stored Murcko scaffold
- n1occ(C2=NC([CH]O2)=Cc3ccccc3)c1-c4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 390.39 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.074
- 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 · 14735720