Molecule card · MolClass #43528
24828201
24828201: 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
- 24828201Mitochondrial Fusion · compound_name
- MolClass ID
- 43528
- InChIKey
- MIXBNEDTNYDYAG-VAWYXSNFSA-N
- Canonical SMILES
- COc1ccc(cc1)C(CNC(=O)C=Cc3c(nc2ccccn23)Cl)N(C)C
- Standard InChI
- InChI=1S/C21H23ClN4O2/c1-25(2)18(15-7-9-16(28-3)10-8-15)14-23-20(27)12-11-17-21(22)24-19-6-4-5-13-26(17)19/h4-13,18H,14H2,1-3H3,(H,23,27)/b12-11+
- Stored Murcko scaffold
- n1cc(C=C[CH]NCCc2ccccc2)n3ccccc13
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 398.887 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.902
- 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 · 24828201