Molecule card · MolClass #45776
14726498
14726498: 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
- 14726498Mitochondrial Fusion · compound_name
- MolClass ID
- 45776
- InChIKey
- YQPXDVZGMQYMBR-UHFFFAOYSA-N
- Canonical SMILES
- CN3CCN(CCC(=O)OC1CC2CCC(C1)N2(C))CC3
- Standard InChI
- InChI=1S/C16H29N3O2/c1-17-7-9-19(10-8-17)6-5-16(20)21-15-11-13-3-4-14(12-15)18(13)2/h13-15H,3-12H2,1-2H3
- Stored Murcko scaffold
- O([CH]CCN1CCNCC1)C2CC3NC(CC3)C2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 36.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.421 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.543
- 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 · 14726498