Molecule card · MolClass #44705
17508602
17508602: 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
- 17508602Mitochondrial Fusion · compound_name
- MolClass ID
- 44705
- InChIKey
- WVIIQPNQNGZPPP-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=CC(=CN1C(C(=O)NCc2ccc3OCOc3(c2))C(=O)c4ccccc4)Cl
- Standard InChI
- InChI=1S/C22H17ClN2O5/c23-16-7-9-19(26)25(12-16)20(21(27)15-4-2-1-3-5-15)22(28)24-11-14-6-8-17-18(10-14)30-13-29-17/h1-10,12,20H,11,13H2,(H,24,28)
- Stored Murcko scaffold
- O1c2ccc(cc2OC1)CN[CH]C([CH]c3ccccc3)N4C=CC=C[CH]4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 424.835 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.783
- 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 · 17508602