Molecule card · MolClass #44767
3714432
3714432: 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
- 3714432Mitochondrial Fusion · compound_name
- MolClass ID
- 44767
- InChIKey
- MNTUYCXCFPWCSA-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(cc(OC)c1(OC))C4=Nc3c(c(C)nn3(c2ccccc2))P(=O)(O4)N5CCOCC5
- Standard InChI
- InChI=1S/C24H27N4O6P/c1-16-22-23(28(26-16)18-8-6-5-7-9-18)25-24(34-35(22,29)27-10-12-33-13-11-27)17-14-19(30-2)21(32-4)20(15-17)31-3/h5-9,14-15H,10-13H2,1-4H3
- Stored Murcko scaffold
- n1cc2c(N=C(OP2N3CCOCC3)c4ccccc4)n1-c5ccccc5
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 498.469 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.943
- 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 · 3714432