Molecule card · MolClass #36438
24804529
24804529: 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
- 24804529Mitochondrial Fusion · compound_name
- MolClass ID
- 36438
- InChIKey
- MSAHQVZXNVTTDD-UHFFFAOYSA-N
- Canonical SMILES
- CCOC2=CC=CC(=O)c3c(C)n(CC(=O)c1ccccc1)c(C)c23
- Standard InChI
- InChI=1S/C21H21NO3/c1-4-25-19-12-8-11-17(23)20-14(2)22(15(3)21(19)20)13-18(24)16-9-6-5-7-10-16/h5-12H,4,13H2,1-3H3
- Stored Murcko scaffold
- c1ccc(cc1)[CH]Cn2cc3C=CC=C[CH]c3c2
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.
- 24804491#36198
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.397 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.097
- 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 · 24804529