Molecule card · MolClass #50075
22406880
22406880: 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
- 22406880Mitochondrial Fusion · compound_name
- MolClass ID
- 50075
- InChIKey
- CGUDYQJMNCBUFA-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)Oc5nc(CN2CCOCC2)nc4c5(c3CCC(C)Cc3s4)
- Standard InChI
- InChI=1S/C23H27N3O2S/c1-15-3-6-17(7-4-15)28-22-21-18-8-5-16(2)13-19(18)29-23(21)25-20(24-22)14-26-9-11-27-12-10-26/h3-4,6-7,16H,5,8-14H2,1-2H3
- Stored Murcko scaffold
- n1c(nc2sc3c(c2c1Oc4ccccc4)CCCC3)CN5CCOCC5
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.
- 17516710#50289
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 409.546 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.792
- 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 · 22406880