Molecule card · MolClass #41572
4257344
4257344: 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
- 4257344Mitochondrial Fusion · compound_name
- MolClass ID
- 41572
- InChIKey
- BBXYIPFYUSTLEV-UHFFFAOYSA-N
- Canonical SMILES
- O=CN1CCN(CC1)C4CC(=O)N(c2ccc3OCOc3(c2))C4(=O)
- Standard InChI
- InChI=1S/C16H17N3O5/c20-9-17-3-5-18(6-4-17)12-8-15(21)19(16(12)22)11-1-2-13-14(7-11)24-10-23-13/h1-2,7,9,12H,3-6,8,10H2
- Stored Murcko scaffold
- [N]1CCN(CC1)C2[CH]N([CH]C2)c3ccc4OCOc4c3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.324 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.779
- 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 · 4257344