Molecule card · MolClass #40069
4250711
4250711: 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
- 4250711Mitochondrial Fusion · compound_name
- MolClass ID
- 40069
- InChIKey
- WNOGKGIPTLYHBB-UHFFFAOYSA-N
- Canonical SMILES
- CN4C=C(C(=O)N1CCC2(CC1)(OCCO2))c5c3ccccc3n(C)c5(C4(=O))
- Standard InChI
- InChI=1S/C21H23N3O4/c1-22-13-15(19(25)24-9-7-21(8-10-24)27-11-12-28-21)17-14-5-3-4-6-16(14)23(2)18(17)20(22)26/h3-6,13H,7-12H2,1-2H3
- Stored Murcko scaffold
- n1cc([CH]N2CCC3(OCCO3)CC2)c4c(c1)[nH]c5ccccc54
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.426 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.944
- 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 · 4250711