Molecule card · MolClass #44316
4261207
4261207: 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
- 4261207Mitochondrial Fusion · compound_name
- MolClass ID
- 44316
- InChIKey
- JJUBRDMJDMCNKL-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1nn2cccnc2(c1Cl))N3CCN(CC3)c4ccccc4
- Standard InChI
- InChI=1S/C17H16ClN5O/c18-14-15(20-23-8-4-7-19-16(14)23)17(24)22-11-9-21(10-12-22)13-5-2-1-3-6-13/h1-8H,9-12H2
- Stored Murcko scaffold
- n1cccn2nc(cc12)[CH]N3CCN(c4ccccc4)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
- 5
- 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
- 53.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.795 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.512
- 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 · 4261207