Molecule card · MolClass #44616
7969392
7969392: 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
- 7969392Mitochondrial Fusion · compound_name
- MolClass ID
- 44616
- InChIKey
- ZSAVADPVHRAKJN-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(cc(OC)c1(OC))C3N4CCCC4(C(=O)N3(c2cccc(c2)Cl))
- Standard InChI
- InChI=1S/C21H23ClN2O4/c1-26-17-10-13(11-18(27-2)19(17)28-3)20-23-9-5-8-16(23)21(25)24(20)15-7-4-6-14(22)12-15/h4,6-7,10-12,16,20H,5,8-9H2,1-3H3
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]C3N(CCC3)C2c4ccccc4
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.
View all molecules with this scaffold →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
- 51.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 402.872 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.391
- 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 · 7969392