Molecule card · MolClass #50707
17503964
17503964: 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
- 17503964Mitochondrial Fusion · compound_name
- MolClass ID
- 50707
- InChIKey
- XXLIIZLXPLCTCD-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(ccc1(O))c5nc3ccc2ccccc2c3c4CCCc45
- Standard InChI
- InChI=1S/C23H19NO2/c1-26-21-13-15(10-12-20(21)25)23-18-8-4-7-17(18)22-16-6-3-2-5-14(16)9-11-19(22)24-23/h2-3,5-6,9-13,25H,4,7-8H2,1H3
- Stored Murcko scaffold
- n1c2ccc3ccccc3c2c4c(c1-c5ccccc5)CCC4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.403 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.343
- 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 · 17503964