Molecule card · MolClass #49860
22416721
22416721: 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
- 22416721Mitochondrial Fusion · compound_name
- MolClass ID
- 49860
- InChIKey
- PCHVGRZGAPJACS-UHFFFAOYSA-N
- Canonical SMILES
- COc5ccc(c3cc(C(=O)N1CCN(CC1)c2ncccn2)c4ccccc4(n3))c(c5)OC
- Standard InChI
- InChI=1S/C26H25N5O3/c1-33-18-8-9-20(24(16-18)34-2)23-17-21(19-6-3-4-7-22(19)29-23)25(32)30-12-14-31(15-13-30)26-27-10-5-11-28-26/h3-11,16-17H,12-15H2,1-2H3
- Stored Murcko scaffold
- n1cccnc1N2CCN([CH]c3cc(nc4ccccc43)-c5ccccc5)CC2
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
- 80.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 455.509 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.897
- 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 · 22416721