Molecule card · MolClass #45068
4241271
4241271: 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
- 4241271Mitochondrial Fusion · compound_name
- MolClass ID
- 45068
- InChIKey
- PTFDOLWJHKUXFE-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN3C=Nc2c(nnn2(Cc1ccc(cc1)Cl))C3(=O))NC4CCCC4
- Standard InChI
- InChI=1S/C18H19ClN6O2/c19-13-7-5-12(6-8-13)9-25-17-16(22-23-25)18(27)24(11-20-17)10-15(26)21-14-3-1-2-4-14/h5-8,11,14H,1-4,9-10H2,(H,21,26)
- Stored Murcko scaffold
- n1nn(c2N=CN([CH]c12)C[CH]NC3CCCC3)Cc4ccccc4
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
- 7
- 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
- 92.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 386.836 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.067
- 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 · 4241271