Molecule card · MolClass #41442
7969041
7969041: 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
- 7969041Mitochondrial Fusion · compound_name
- MolClass ID
- 41442
- InChIKey
- BUKAVTPHEXGDDZ-UHFFFAOYSA-N
- Canonical SMILES
- CN3C(=O)c4cc(C(=O)NC1CCCC1)n(C)c4(c2ccccc23)
- Standard InChI
- InChI=1S/C19H21N3O2/c1-21-16(18(23)20-12-7-3-4-8-12)11-14-17(21)13-9-5-6-10-15(13)22(2)19(14)24/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,20,23)
- Stored Murcko scaffold
- n1cc2cc([CH]NC3CCCC3)[nH]c2c4ccccc14
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.39 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.921
- 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 · 7969041