Molecule card · MolClass #40846
17505877
17505877: 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
- 17505877Mitochondrial Fusion · compound_name
- MolClass ID
- 40846
- InChIKey
- VMJPKPNJISJRIT-UHFFFAOYSA-N
- Canonical SMILES
- CCCC(=O)NC3=C(c1ccccc1)C(=O)C(C)=NN3(c2ccc(cc2)Cl)
- Standard InChI
- InChI=1S/C21H20ClN3O2/c1-3-7-18(26)23-21-19(15-8-5-4-6-9-15)20(27)14(2)24-25(21)17-12-10-16(22)11-13-17/h4-6,8-13H,3,7H2,1-2H3,(H,23,26)
- Stored Murcko scaffold
- N1=C[CH]C(=CN1c2ccccc2)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.
- 26726240#33258
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 61.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.856 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.006
- 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 · 17505877