Molecule card · MolClass #51065
17409829
17409829: 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
- 17409829Mitochondrial Fusion · compound_name
- MolClass ID
- 51065
- InChIKey
- ZUGMTXDCVONBCH-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)CCNC=C(C(=O)Nc1ccc(cc1Cl)Cl)C(=O)Nc2ccc(cc2Cl)Cl
- Standard InChI
- InChI=1S/C20H20Cl4N4O2/c1-28(2)8-7-25-11-14(19(29)26-17-5-3-12(21)9-15(17)23)20(30)27-18-6-4-13(22)10-16(18)24/h3-6,9-11,25H,7-8H2,1-2H3,(H,26,29)(H,27,30)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH][CH][CH]Nc2ccccc2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 490.211 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.951
- 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 · 17409829