Molecule card · MolClass #41717
14731836
14731836: 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
- 14731836Mitochondrial Fusion · compound_name
- MolClass ID
- 41717
- InChIKey
- CPBJMKMKNCRKQB-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(ccc1(O))C3(OC(=O)c2ccccc23)(c4ccc(O)c(C)c4)
- Standard InChI
- InChI=1S/C22H18O4/c1-13-11-15(7-9-19(13)23)22(16-8-10-20(24)14(2)12-16)18-6-4-3-5-17(18)21(25)26-22/h3-12,23-24H,1-2H3
- Stored Murcko scaffold
- O1[CH]c2ccccc2C1(c3ccccc3)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.
- PHENOLPHTHALEIN#2246
- 1552-42-7#6915
- 26664396#34740
- 14727558#43468
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.377 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.828
- 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 · 14731836