Molecule card · MolClass #44365
4247713
4247713: 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
- 4247713Mitochondrial Fusion · compound_name
- MolClass ID
- 44365
- InChIKey
- LINXWRXZRAEYRQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C2C=C(NCC1CCCO1)NC(=O)N2c3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C15H16ClN3O3/c16-10-3-5-11(6-4-10)19-14(20)8-13(18-15(19)21)17-9-12-2-1-7-22-12/h3-6,8,12,17H,1-2,7,9H2,(H,18,21)
- Stored Murcko scaffold
- O1CCCC1CNC2=C[CH]N([CH]N2)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.
- 4244836#41297
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.759 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.946
- 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 · 4247713