Molecule card · MolClass #38228
17512591
17512591: 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
- 17512591Mitochondrial Fusion · compound_name
- MolClass ID
- 38228
- InChIKey
- QJOAGIGJWYFXBX-UHFFFAOYSA-N
- Canonical SMILES
- O=C3N4CCCN4(C(c1ccccc1)N3(c2cccc(c2)Cl))
- Standard InChI
- InChI=1S/C17H16ClN3O/c18-14-8-4-9-15(12-14)21-16(13-6-2-1-3-7-13)19-10-5-11-20(19)17(21)22/h1-4,6-9,12,16H,5,10-11H2
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]N3N(CCC3)C2c4ccccc4
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.
- ZINC06737526#23451
- 22404939#40676
- Cc1ccc(cc1)C1N2CCCN2C(=O)N1c1ccccc1#151292
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 26.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.782 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.243
- 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 · 17512591