Molecule card · MolClass #43195
24826819
24826819: 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
- 24826819Mitochondrial Fusion · compound_name
- MolClass ID
- 43195
- InChIKey
- ZQSSGSJKVVJJMP-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C=3C(CC)=Nc4ccccc4(NC=3(NC(=O)c1oc2ccccc2(c1(C))))
- Standard InChI
- InChI=1S/C24H23N3O4/c1-4-16-20(24(29)30-5-2)22(26-18-12-8-7-11-17(18)25-16)27-23(28)21-14(3)15-10-6-9-13-19(15)31-21/h6-13,26H,4-5H2,1-3H3,(H,27,28)
- Stored Murcko scaffold
- N1=CC=C(N[CH]c2oc3ccccc3c2)Nc4ccccc14
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.
- 24831263#40742
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 417.458 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.287
- 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 · 24826819