Molecule card · MolClass #50245
22402154
22402154: 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
- 22402154Mitochondrial Fusion · compound_name
- MolClass ID
- 50245
- InChIKey
- CHPWUGJTWYDRAP-UHFFFAOYSA-N
- Canonical SMILES
- Cc5ccccc5(CN1CCc2c(cccc2(C1(=O)))OCC(=O)N4CCCc3ccccc34)
- Standard InChI
- InChI=1S/C28H28N2O3/c1-20-8-2-3-10-22(20)18-29-17-15-23-24(28(29)32)12-6-14-26(23)33-19-27(31)30-16-7-11-21-9-4-5-13-25(21)30/h2-6,8-10,12-14H,7,11,15-19H2,1H3
- Stored Murcko scaffold
- O(c1cccc2[CH]N(Cc3ccccc3)CCc12)C[CH]N4c5ccccc5CCC4
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.
- 17515349#50347
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 440.535 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.561
- 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 · 22402154