Molecule card · MolClass #47578
17387027
17387027: 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
- 17387027Mitochondrial Fusion · compound_name
- MolClass ID
- 47578
- InChIKey
- IPUWIKQDEARWKF-VGOFMYFVSA-N
- Canonical SMILES
- COc3cccc4C(=Cc1ccc2OCOc2(c1))OC(=O)c34
- Standard InChI
- InChI=1S/C17H12O5/c1-19-13-4-2-3-11-14(22-17(18)16(11)13)7-10-5-6-12-15(8-10)21-9-20-12/h2-8H,9H2,1H3/b14-7+
- Stored Murcko scaffold
- O1[CH]c2ccccc2C1=Cc3ccc4OCOc4c3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.275 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.443
- 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 · 17387027