Molecule card · MolClass #42022
4246104
4246104: 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
- 4246104Mitochondrial Fusion · compound_name
- MolClass ID
- 42022
- InChIKey
- MTEOLTPQUYIJGB-LDADJPATSA-N
- Canonical SMILES
- CCn4nc(C)c(C=C3CCCC1=C3(OC(N)=C(C#N)C1c2c(C)nn(CC)c2(C)))c4(C)
- Standard InChI
- InChI=1S/C25H32N6O/c1-7-30-16(5)20(14(3)28-30)12-18-10-9-11-19-23(21(13-26)25(27)32-24(18)19)22-15(4)29-31(8-2)17(22)6/h12,23H,7-11,27H2,1-6H3/b18-12+
- Stored Murcko scaffold
- n1cc(c[nH]1)C=C2C=3OC=CC(c4cn[nH]c4)C3CCC2
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 432.562 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.853
- 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 · 4246104