Molecule card · MolClass #45058
24785161
24785161: 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
- 24785161Mitochondrial Fusion · compound_name
- MolClass ID
- 45058
- InChIKey
- BTZHLWYAQCDJHZ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)N1CCC(CC1)N3CCN(Cc2ccc(C)o2)C(CCO)C3
- Standard InChI
- InChI=1S/C20H33N3O4/c1-3-26-20(25)21-9-6-17(7-10-21)22-11-12-23(18(14-22)8-13-24)15-19-5-4-16(2)27-19/h4-5,17-18,24H,3,6-15H2,1-2H3
- Stored Murcko scaffold
- [N]1CCC(N2CCN(Cc3occc3)CC2)CC1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 379.494 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.814
- 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 · 24785161