Molecule card · MolClass #41566
17514016
17514016: 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
- 17514016Mitochondrial Fusion · compound_name
- MolClass ID
- 41566
- InChIKey
- BWMRZPZVODSGTH-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc4oc2cc(C)[n+]([O-])c(c1ccc(C)cc1)c2c4(c3)
- Standard InChI
- InChI=1S/C20H17NO3/c1-12-4-6-14(7-5-12)20-19-16-11-15(23-3)8-9-17(16)24-18(19)10-13(2)21(20)22/h4-11H,1-3H3
- Stored Murcko scaffold
- o1c2ccccc2c3c1cc[nH+]c3-c4ccccc4
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
- 0
- 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
- 49.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.43
- 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 · 17514016