Molecule card · MolClass #51398
14744433
14744433: 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
- 14744433Mitochondrial Fusion · compound_name
- MolClass ID
- 51398
- InChIKey
- NIWJEYOEHMNEJG-UHFFFAOYSA-N
- Canonical SMILES
- CCC(c1cn(CC(O)CN(CCO)CCO)c2ccccc12)=C(c3ccc(cc3)OC)c4ccc(cc4)OC
- Standard InChI
- InChI=1S/C33H40N2O5/c1-4-29(33(24-9-13-27(39-2)14-10-24)25-11-15-28(40-3)16-12-25)31-23-35(32-8-6-5-7-30(31)32)22-26(38)21-34(17-19-36)18-20-37/h5-16,23,26,36-38H,4,17-22H2,1-3H3
- Stored Murcko scaffold
- c1ccc(cc1)C(=Cc2c[nH]c3ccccc23)c4ccccc4
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 14
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 544.682 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.127
- 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 · 14744433