Molecule card · MolClass #42012
4245083
4245083: 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
- 4245083Mitochondrial Fusion · compound_name
- MolClass ID
- 42012
- InChIKey
- YQGPDIKZNXOOII-UHFFFAOYSA-N
- Canonical SMILES
- Cn4c1ccccc1c3C(=CN(C2CCCC2)C(=O)c34)C(=O)N5CCC6(CC5)(OCCO6)
- Standard InChI
- InChI=1S/C25H29N3O4/c1-26-20-9-5-4-8-18(20)21-19(16-28(24(30)22(21)26)17-6-2-3-7-17)23(29)27-12-10-25(11-13-27)31-14-15-32-25/h4-5,8-9,16-17H,2-3,6-7,10-15H2,1H3
- Stored Murcko scaffold
- O1CCOC12CCN([CH]C3=CN([CH]c4[nH]c5ccccc5c34)C6CCCC6)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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 435.516 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.203
- 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 · 4245083