Molecule card · MolClass #46049
4259125
4259125: 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
- 4259125Mitochondrial Fusion · compound_name
- MolClass ID
- 46049
- InChIKey
- GBUMTCKNBACGGE-UHFFFAOYSA-N
- Canonical SMILES
- C=C3C(C)(C)C1CCC3(C1)(C(=O)NCc2ccco2)
- Standard InChI
- InChI=1S/C16H21NO2/c1-11-15(2,3)12-6-7-16(11,9-12)14(18)17-10-13-5-4-8-19-13/h4-5,8,12H,1,6-7,9-10H2,2-3H3,(H,17,18)
- Stored Murcko scaffold
- o1cccc1CN[CH]C23[CH]CC(CC2)C3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 259.344 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.956
- 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 · 4259125