Molecule card · MolClass #47322
857765
857765: 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
- 857765Mitochondrial Fusion · compound_name
- MolClass ID
- 47322
- InChIKey
- LQCYIDMRLLJZSQ-UHFFFAOYSA-N
- Canonical SMILES
- CCC2(CC)(C(=O)NC(=O)N=C2(NCCc1ccc(O)cc1))
- Standard InChI
- InChI=1S/C16H21N3O3/c1-3-16(4-2)13(18-15(22)19-14(16)21)17-10-9-11-5-7-12(20)8-6-11/h5-8,20H,3-4,9-10H2,1-2H3,(H2,17,18,19,21,22)
- Stored Murcko scaffold
- N=1[CH]N[CH]CC1NCCc2ccccc2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.357 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.282
- 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 · 857765