Molecule card · MolClass #43149
24831228
24831228: 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
- 24831228Mitochondrial Fusion · compound_name
- MolClass ID
- 43149
- InChIKey
- HXEVRWHBUFETKA-MDZDMXLPSA-N
- Canonical SMILES
- CC(C)C(OC(=O)C=Cc2c(C)nn(Cc1ccccc1)c2Cl)C(=O)NC(N)=O
- Standard InChI
- InChI=1S/C20H23ClN4O4/c1-12(2)17(19(27)23-20(22)28)29-16(26)10-9-15-13(3)24-25(18(15)21)11-14-7-5-4-6-8-14/h4-10,12,17H,11H2,1-3H3,(H3,22,23,27,28)/b10-9+
- Stored Murcko scaffold
- n1cccn1Cc2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 418.875 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.171
- 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 · 24831228