Molecule card · MolClass #45390
14734586
14734586: 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
- 14734586Mitochondrial Fusion · compound_name
- MolClass ID
- 45390
- InChIKey
- VHGRKJFEYYBBLR-FNORWQNLSA-N
- Canonical SMILES
- COc2ccc(C=CC(=O)C1=C(O)C=C(C)OC1(=O))c(c2)OC
- Standard InChI
- InChI=1S/C17H16O6/c1-10-8-14(19)16(17(20)23-10)13(18)7-5-11-4-6-12(21-2)9-15(11)22-3/h4-9,19H,1-3H3/b7-5+
- Stored Murcko scaffold
- O1C=CC=C([CH]1)[CH]C=Cc2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.306 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.576
- 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 · 14734586