Molecule card · MolClass #43468
14727558
14727558: 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
- 14727558Mitochondrial Fusion · compound_name
- MolClass ID
- 43468
- InChIKey
- DAJCDIIIZOFNEG-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(O)ccc1C3(OC(=O)c2ccccc23)(c4ccc(O)cc4(C))
- Standard InChI
- InChI=1S/C22H18O4/c1-13-11-15(23)7-9-18(13)22(19-10-8-16(24)12-14(19)2)20-6-4-3-5-17(20)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
- 14731836#41717
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
- 5.25
- 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 · 14727558