Molecule card · MolClass #40210
17387221
17387221: 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
- 17387221Mitochondrial Fusion · compound_name
- MolClass ID
- 40210
- InChIKey
- WLMBGNPQZRLAQH-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1Cl)NC(=O)C24(CC3CC(C2)CC(C3)(C4)n5cnc(n5)Br)
- Standard InChI
- InChI=1S/C20H22BrClN4O2/c1-28-16-3-2-14(5-15(16)22)24-17(27)19-6-12-4-13(7-19)9-20(8-12,10-19)26-11-23-18(21)25-26/h2-3,5,11-13H,4,6-10H2,1H3,(H,24,27)
- Stored Murcko scaffold
- n1cnn(c1)C23CC4CC(CC([CH]Nc5ccccc5)(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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 69.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 465.772 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.167
- 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 · 17387221