Molecule card · MolClass #46999
24812444
24812444: 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
- 24812444Mitochondrial Fusion · compound_name
- MolClass ID
- 46999
- InChIKey
- WFMOZPIDZMMVNP-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)N4N=C(C(=O)NCc2cc(ccc2(OC))OC)c5c3ccccc3n(C)c5(C4(=O))
- Standard InChI
- InChI=1S/C28H26N4O5/c1-31-22-8-6-5-7-21(22)24-25(27(33)29-16-17-15-20(36-3)13-14-23(17)37-4)30-32(28(34)26(24)31)18-9-11-19(35-2)12-10-18/h5-15H,16H2,1-4H3,(H,29,33)
- Stored Murcko scaffold
- N1=C([CH]NCc2ccccc2)c3c([CH]N1c4ccccc4)[nH]c5ccccc53
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.
- 14737291#48622
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 498.531 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.908
- 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 · 24812444