Molecule card · MolClass #45785
24825113
24825113: 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
- 24825113Mitochondrial Fusion · compound_name
- MolClass ID
- 45785
- InChIKey
- RFRKVOKROVWXFV-BQYQJAHWSA-N
- Canonical SMILES
- C=CCOC(=O)C(=O)C=CC1=COc2ccccc2(C1(=O))
- Standard InChI
- InChI=1S/C16H12O5/c1-2-9-20-16(19)13(17)8-7-11-10-21-14-6-4-3-5-12(14)15(11)18/h2-8,10H,1,9H2/b8-7+
- Stored Murcko scaffold
- O1C=C[CH]c2ccccc12
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.
- EUGENITOL#2105
- 7-METHOXYCHROMONE#2114
- HETEROPEUCENIN, METHYL ETHER#2165
- PEUCENIN#2166
- ISOEUGENITOL#2186
- ANHYDROBRAZILIC ACID#2187
- 832324#12014
- 1911517#16588
- 4248087#25802
- 14728558#26586
- 26728630#27283
- 859633#30814
- 22412793#31306
- 14735979#31571
- 26726970#32248
- 17387503#32344
- 14736511#32715
- 14719264#33553
- 17388559#38750
- 24813990#42234
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 284.264 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.034
- 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 · 24825113