Molecule card · MolClass #48360
24826861
24826861: 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
- 24826861Mitochondrial Fusion · compound_name
- MolClass ID
- 48360
- InChIKey
- ACTSPIHLGHIAGG-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C(C)Oc1cc(OC(C)C(=O)OC)c2C(C)=C(C(=O)Oc2(c1))Cl
- Standard InChI
- InChI=1S/C18H19ClO8/c1-8-14-12(26-10(3)17(21)24-5)6-11(25-9(2)16(20)23-4)7-13(14)27-18(22)15(8)19/h6-7,9-10H,1-5H3
- Stored Murcko scaffold
- O1[CH]C=Cc2ccccc12
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.
- LOPAC 00840#284
- LOPAC 01095#797
- coumarin#1231
- 3-Acetamidocoumarin#1305
- 3-Acetylcoumarin#1894
- Scopoletin#1897
- Esculetin#1908
- Hymecromone#1979
- PRENYLETIN#2162
- FRAXIDIN METHYL ETHER#2169
- HERNIARIN#2191
- OSTHOL#2201
- CITROPTEN#2256
- 3-HYDROXYCOUMARIN#2308
- 2107-76-8#2793
- 26093-31-2#3023
- 91-44-1#3660
- 92-48-8#3769
- 35231-44-8#3869
- 41934-47-8#6021
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 398.792 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.82
- 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 · 24826861