Molecule card · MolClass #47562
17406849
17406849: 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
- 17406849Mitochondrial Fusion · compound_name
- MolClass ID
- 47562
- InChIKey
- VBBJXPHTOKZIFV-UHFFFAOYSA-N
- Canonical SMILES
- CC(C#CCN1CCCCC1)OCCOCc2ccccc2
- Standard InChI
- InChI=1S/C19H27NO2/c1-18(9-8-14-20-12-6-3-7-13-20)22-16-15-21-17-19-10-4-2-5-11-19/h2,4-5,10-11,18H,3,6-7,12-17H2,1H3
- Stored Murcko scaffold
- C(#CCN1CCCCC1)COCCOCc2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 21.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.424 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.111
- 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 · 17406849