Molecule card · MolClass #48693
4255349
4255349: 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
- 4255349Mitochondrial Fusion · compound_name
- MolClass ID
- 48693
- InChIKey
- KNQRFJRNEDUILA-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC(=O)C4=C(C1)OC(N)=C(C#N)C24(CCC3(CC2)(OCCO3)))
- Standard InChI
- InChI=1S/C19H24N2O4/c1-17(2)9-13(22)15-14(10-17)25-16(21)12(11-20)18(15)3-5-19(6-4-18)23-7-8-24-19/h3-10,21H2,1-2H3
- Stored Murcko scaffold
- O1C=CC2(C=3[CH]CCCC13)CCC4(OCCO4)CC2
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.
- 850433#45562
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.406 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.745
- 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 · 4255349