Molecule card · MolClass #51306
17386238
17386238: 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
- 17386238Mitochondrial Fusion · compound_name
- MolClass ID
- 51306
- InChIKey
- LAEGGDYRSDRWDT-QOMWVZHYSA-N
- Canonical SMILES
- CC(C)c1ccc(cc1)N2CCN(CC2)C(=O)c4ccccc4(NC(=O)C=C(C(=O)O)c3ccccc3)
- Standard InChI
- InChI=1S/C30H31N3O4/c1-21(2)22-12-14-24(15-13-22)32-16-18-33(19-17-32)29(35)25-10-6-7-11-27(25)31-28(34)20-26(30(36)37)23-8-4-3-5-9-23/h3-15,20-21H,16-19H2,1-2H3,(H,31,34)(H,36,37)/b26-20-
- Stored Murcko scaffold
- c1ccc(cc1)C=C[CH]Nc2ccccc2[CH]N3CCN(c4ccccc4)CC3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 497.586 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.11
- 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 · 17386238