Molecule card · MolClass #44805
14746881
14746881: 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
- 14746881Mitochondrial Fusion · compound_name
- MolClass ID
- 44805
- InChIKey
- JMJUAIHYDLHIPT-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C=2C(CC)=Nc3ccccc3(NC=2(NC(=O)c1ccc(cc1)S(=O)(=O)N(C)C))
- Standard InChI
- InChI=1S/C23H26N4O5S/c1-5-17-20(23(29)32-6-2)21(25-19-10-8-7-9-18(19)24-17)26-22(28)15-11-13-16(14-12-15)33(30,31)27(3)4/h7-14,25H,5-6H2,1-4H3,(H,26,28)
- Stored Murcko scaffold
- N1=CC=C(N[CH]c2ccccc2)Nc3ccccc13
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
- 9
- 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
- 125.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 470.543 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.138
- 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 · 14746881