Molecule card · MolClass #43181
865765
865765: 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
- 865765Mitochondrial Fusion · compound_name
- MolClass ID
- 43181
- InChIKey
- JYGSBUIYZPBTFI-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(cc(c1)OC)CN4C(=O)NC(=O)C3(Cc2cc(C)ccc2N(C)C3)C4(=O)
- Standard InChI
- InChI=1S/C23H25N3O5/c1-14-5-6-19-16(7-14)11-23(13-25(19)2)20(27)24-22(29)26(21(23)28)12-15-8-17(30-3)10-18(9-15)31-4/h5-10H,11-13H2,1-4H3,(H,24,27,29)
- Stored Murcko scaffold
- c1ccc(cc1)CN2[CH]N[CH]C3([CH]2)CNc4ccccc4C3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 423.463 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.555
- 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 · 865765