Molecule card · MolClass #43701
17504116
17504116: 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
- 17504116Mitochondrial Fusion · compound_name
- MolClass ID
- 43701
- InChIKey
- NUEWKCUCEMZBHO-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1(C))N4C(=O)C5C3CC(=O)C(c2ccccc23)C5(C4(=O))
- Standard InChI
- InChI=1S/C22H19NO3/c1-11-7-8-13(9-12(11)2)23-21(25)19-16-10-17(24)18(20(19)22(23)26)15-6-4-3-5-14(15)16/h3-9,16,18-20H,10H2,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]C3C4[CH]CC(c5ccccc54)C3[CH]2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.392 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.983
- 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 · 17504116