Molecule card · MolClass #47444
22406054
22406054: 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
- 22406054Mitochondrial Fusion · compound_name
- MolClass ID
- 47444
- InChIKey
- OWWVGOHSYAOXOB-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)CN5C(=O)Cc2c5(nc(N)c3c(N)nc(c(C#N)c23)N4CCCCC4)
- Standard InChI
- InChI=1S/C24H25N7O2/c1-33-15-7-5-14(6-8-15)13-31-18(32)11-16-19-17(12-25)23(30-9-3-2-4-10-30)28-21(26)20(19)22(27)29-24(16)31/h5-8H,2-4,9-11,13H2,1H3,(H2,26,28)(H2,27,29)
- Stored Murcko scaffold
- n1cc2cnc3c(c2cc1N4CCCCC4)C[CH]N3Cc5ccccc5
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 134.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 443.502 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.506
- 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 · 22406054