Molecule card · MolClass #36204
22410175
22410175: 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
- 22410175Mitochondrial Fusion · compound_name
- MolClass ID
- 36204
- InChIKey
- XTJAFDFIRGFIHA-UHFFFAOYSA-N
- Canonical SMILES
- COC2=CC=Cc1cc(OC)c(OC)c(O)c1C2(=O)
- Standard InChI
- InChI=1S/C14H14O5/c1-17-9-6-4-5-8-7-10(18-2)14(19-3)13(16)11(8)12(9)15/h4-7,16H,1-3H3
- Stored Murcko scaffold
- C1=C[CH]c2ccccc2C=C1
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.
- 24823945#43913
- O=c1c(O)cccc2ccc(O)c(O)c12#155625
- COC1=CC=Cc2cc(OC)c(OC)c(OC)c2C1=O#156314
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 262.258 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.705
- 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 · 22410175