Molecule card · MolClass #42795
22407496
22407496: 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
- 22407496Mitochondrial Fusion · compound_name
- MolClass ID
- 42795
- InChIKey
- BRSRMBIRKVDRSC-UHFFFAOYSA-N
- Canonical SMILES
- CC3(C)(Oc4ccccc4(OC3(O)(c1ccc2ccccc2(n1))))
- Standard InChI
- InChI=1S/C19H17NO3/c1-18(2)19(21,23-16-10-6-5-9-15(16)22-18)17-12-11-13-7-3-4-8-14(13)20-17/h3-12,21H,1-2H3
- Stored Murcko scaffold
- n1c2ccccc2ccc1C3Oc4ccccc4OC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.344 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.371
- 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 · 22407496