Molecule card · MolClass #39985
24837634
24837634: 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
- 24837634Mitochondrial Fusion · compound_name
- MolClass ID
- 39985
- InChIKey
- GEJKAKGBZIUYPJ-UHFFFAOYSA-N
- Canonical SMILES
- CCCCN1C(N)=C(C(=O)NC1(=O))N(CC)C(=O)c2cc(ccc2Cl)Br
- Standard InChI
- InChI=1S/C17H20BrClN4O3/c1-3-5-8-23-14(20)13(15(24)21-17(23)26)22(4-2)16(25)11-9-10(18)6-7-12(11)19/h6-7,9H,3-5,8,20H2,1-2H3,(H,21,24,26)
- Stored Murcko scaffold
- [N]1[CH]N[CH]C([N][CH]c2ccccc2)=C1
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 443.723 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.573
- 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 · 24837634