Molecule card · MolClass #44914
24818625
24818625: 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
- 24818625Mitochondrial Fusion · compound_name
- MolClass ID
- 44914
- InChIKey
- GIEKIADPXASALH-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc(CCN2C=CC(O)=C(Cc1ccc(cc1Cl)Cl)C2(=O))cc3(OC)
- Standard InChI
- InChI=1S/C22H21Cl2NO4/c1-28-20-6-3-14(11-21(20)29-2)7-9-25-10-8-19(26)17(22(25)27)12-15-4-5-16(23)13-18(15)24/h3-6,8,10-11,13,26H,7,9,12H2,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)CC2=CC=CN([CH]2)CCc3ccccc3
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.
- 24818960#44193
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 434.313 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.332
- 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 · 24818625