Molecule card · MolClass #50050
22407605
22407605: 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
- 22407605Mitochondrial Fusion · compound_name
- MolClass ID
- 50050
- InChIKey
- TWVQIBNPQSGGNG-UHFFFAOYSA-N
- Canonical SMILES
- CN(Cc1ccccc1)c5nc(CN2CCOCC2)nc3c5(c(cs3)c4ccccc4)
- Standard InChI
- InChI=1S/C25H26N4OS/c1-28(16-19-8-4-2-5-9-19)24-23-21(20-10-6-3-7-11-20)18-31-25(23)27-22(26-24)17-29-12-14-30-15-13-29/h2-11,18H,12-17H2,1H3
- Stored Murcko scaffold
- n1c(nc(NCc2ccccc2)c3c1scc3-c4ccccc4)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.
- 22409283#50065
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 430.567 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.538
- 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 · 22407605