Molecule card · MolClass #50409
17513602
17513602: 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
- 17513602Mitochondrial Fusion · compound_name
- MolClass ID
- 50409
- InChIKey
- LOMUUFFBUPDDFP-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C2=C(CC(C)(O)C(C(=O)OCC)C2(c1ccc(cc1)Cl))Nc3ccccc3
- Standard InChI
- InChI=1S/C25H28ClNO5/c1-4-31-23(28)21-19(27-18-9-7-6-8-10-18)15-25(3,30)22(24(29)32-5-2)20(21)16-11-13-17(26)14-12-16/h6-14,20,22,27,30H,4-5,15H2,1-3H3
- Stored Murcko scaffold
- c1ccc(cc1)NC2=CC(c3ccccc3)CCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 457.947 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.973
- 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 · 17513602