Molecule card · MolClass #46352
4243429
4243429: 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
- 4243429Mitochondrial Fusion · compound_name
- MolClass ID
- 46352
- InChIKey
- YRJRFCGJICHBHJ-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(OC)c(cc1N(C)C(=O)CCNC(=O)CN3C=Nc2ccccc2C3(=O))Cl
- Standard InChI
- InChI=1S/C22H23ClN4O5/c1-26(17-10-15(23)18(31-2)11-19(17)32-3)21(29)8-9-24-20(28)12-27-13-25-16-7-5-4-6-14(16)22(27)30/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,24,28)
- Stored Murcko scaffold
- N1=CN([CH]c2ccccc12)C[CH]NCC[CH][N]c3ccccc3
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
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 458.896 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.501
- 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 · 4243429