Molecule card · MolClass #47119
853302
853302: 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
- 853302Mitochondrial Fusion · compound_name
- MolClass ID
- 47119
- InChIKey
- BDCSBXZUWVUZCA-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1cc(ccc1(O))c3c(C#N)c(N)nc2C(C)CCCc23
- Standard InChI
- InChI=1S/C19H21N3O2/c1-3-24-16-9-12(7-8-15(16)23)17-13-6-4-5-11(2)18(13)22-19(21)14(17)10-20/h7-9,11,23H,3-6H2,1-2H3,(H2,21,22)
- Stored Murcko scaffold
- n1ccc(-c2ccccc2)c3c1CCCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.39 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.219
- 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 · 853302