Molecule card · MolClass #50128
22405697
22405697: 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
- 22405697Mitochondrial Fusion · compound_name
- MolClass ID
- 50128
- InChIKey
- YUKMHBBXSAOJDN-UHFFFAOYSA-N
- Canonical SMILES
- CC(NC(=O)CN1N=CC(=C(C1(=O))Cl)Cl)C34(CC2CC(CC(C2)C3)C4)
- Standard InChI
- InChI=1S/C18H23Cl2N3O2/c1-10(18-5-11-2-12(6-18)4-13(3-11)7-18)22-15(24)9-23-17(25)16(20)14(19)8-21-23/h8,10-13H,2-7,9H2,1H3,(H,22,24)
- Stored Murcko scaffold
- N1=CC=C[CH]N1C[CH]NCC23CC4CC(CC(C4)C2)C3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.301 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.668
- 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 · 22405697