Molecule card · MolClass #39009
4246969
4246969: 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
- 4246969Mitochondrial Fusion · compound_name
- MolClass ID
- 39009
- InChIKey
- DYCDZHBMUFVLST-UHFFFAOYSA-N
- Canonical SMILES
- O=C4C1CCCN1C(c2ccncc2)N4(c3ccc(c(c3)Cl)Cl)
- Standard InChI
- InChI=1S/C17H15Cl2N3O/c18-13-4-3-12(10-14(13)19)22-16(11-5-7-20-8-6-11)21-9-1-2-15(21)17(22)23/h3-8,10,15-16H,1-2,9H2
- Stored Murcko scaffold
- n1ccc(cc1)C2N([CH]C3N2CCC3)c4ccccc4
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
- 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
- 36.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.227 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.284
- 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 · 4246969