Molecule card · MolClass #47109
24827662
24827662: 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
- 24827662Mitochondrial Fusion · compound_name
- MolClass ID
- 47109
- InChIKey
- AIOXMOVBORSNDP-UHFFFAOYSA-N
- Canonical SMILES
- CCOc3ccc(cc3(CN2C(=O)NC(C)(C1CC1)C2(=O)))C(C)=O
- Standard InChI
- InChI=1S/C18H22N2O4/c1-4-24-15-8-5-12(11(2)21)9-13(15)10-20-16(22)18(3,14-6-7-14)19-17(20)23/h5,8-9,14H,4,6-7,10H2,1-3H3,(H,19,23)
- Stored Murcko scaffold
- c1ccc(cc1)CN2[CH]NC([CH]2)C3CC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.379 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.129
- 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 · 24827662