Molecule card · MolClass #46672
4247957
4247957: 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
- 4247957Mitochondrial Fusion · compound_name
- MolClass ID
- 46672
- InChIKey
- ATEJFPOMTBAUTO-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN2C=Nc1ccccc1C2(=O))NCC(=O)N3CCC4(CC3)(OCCO4)
- Standard InChI
- InChI=1S/C19H22N4O5/c24-16(12-23-13-21-15-4-2-1-3-14(15)18(23)26)20-11-17(25)22-7-5-19(6-8-22)27-9-10-28-19/h1-4,13H,5-12H2,(H,20,24)
- Stored Murcko scaffold
- N1=CN([CH]c2ccccc12)C[CH]NC[CH]N3CCC4(OCCO4)CC3
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 386.403 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.591
- 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 · 4247957