Molecule card · MolClass #40659
14725687
14725687: 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
- 14725687Mitochondrial Fusion · compound_name
- MolClass ID
- 40659
- InChIKey
- XOOGBNBOJXIBTL-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(cc1)N3C(=O)CC(NC2CCCCNC2(=O))C3(=O)
- Standard InChI
- InChI=1S/C18H23N3O4/c1-2-25-13-8-6-12(7-9-13)21-16(22)11-15(18(21)24)20-14-5-3-4-10-19-17(14)23/h6-9,14-15,20H,2-5,10-11H2,1H3,(H,19,23)
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]CC([CH]2)NC3[CH]NCCCC3
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.
- 14725699#39812
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.394 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.632
- 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 · 14725687