Molecule card · MolClass #46093
14728690
14728690: 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
- 14728690Mitochondrial Fusion · compound_name
- MolClass ID
- 46093
- InChIKey
- OQRFYDOAQDEDPP-OKTMYDMMSA-N
- Canonical SMILES
- CC(CCN2CCCCc1nc(C)c(C)cc12)=NOC(C)c3cn(nn3)C(CO)Cc4ccccc4
- Standard InChI
- InChI=1S/C28H38N6O2/c1-20-16-28-26(29-22(20)3)12-8-9-14-33(28)15-13-21(2)31-36-23(4)27-18-34(32-30-27)25(19-35)17-24-10-6-5-7-11-24/h5-7,10-11,16,18,23,25,35H,8-9,12-15,17,19H2,1-4H3/b31-21+/t23-,25+/m1/s1
- Stored Murcko scaffold
- n1nn(cc1CON=CCCN2c3cccnc3CCCC2)CCc4ccccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 490.641 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.317
- 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 · 14728690