Molecule card · MolClass #52205
4241755
4241755: 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
- 4241755Mitochondrial Fusion · compound_name
- MolClass ID
- 52205
- InChIKey
- WVLKWEDRVURCNW-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)Cn3nnc2c(O)nc(nc23)C4CCN(CC4)C(=O)c5ccccc5Cl
- Standard InChI
- InChI=1S/C24H23ClN6O3/c1-34-17-8-6-15(7-9-17)14-31-22-20(28-29-31)23(32)27-21(26-22)16-10-12-30(13-11-16)24(33)18-4-2-3-5-19(18)25/h2-9,16H,10-14H2,1H3,(H,26,27,32)
- Stored Murcko scaffold
- n1nn(c2nc(ncc12)C3CCN([CH]c4ccccc4)CC3)Cc5ccccc5
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 478.932 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.888
- 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 · 4241755