Molecule card · MolClass #44198
862694
862694: 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
- 862694Mitochondrial Fusion · compound_name
- MolClass ID
- 44198
- InChIKey
- WPNPJFFOQCOFMI-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc2CCN3C(=O)N=C(C=C3(c2(cc1(OC))))N4CCCCCC4
- Standard InChI
- InChI=1S/C20H25N3O3/c1-25-17-11-14-7-10-23-16(15(14)12-18(17)26-2)13-19(21-20(23)24)22-8-5-3-4-6-9-22/h11-13H,3-10H2,1-2H3
- Stored Murcko scaffold
- N=1[CH]N2C(=CC1N3CCCCCC3)c4ccccc4CC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.432 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.92
- 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 · 862694