Molecule card · MolClass #43167
14735859
14735859: 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
- 14735859Mitochondrial Fusion · compound_name
- MolClass ID
- 43167
- InChIKey
- GQTAKDMVJOUTLR-UHFFFAOYSA-N
- Canonical SMILES
- CCc2nc(OCc1ccccc1)c4c(n2)c3cc5COC(C)(C)Cc5(nc3s4)
- Standard InChI
- InChI=1S/C23H23N3O2S/c1-4-18-25-19-16-10-15-13-28-23(2,3)11-17(15)24-22(16)29-20(19)21(26-18)27-12-14-8-6-5-7-9-14/h5-10H,4,11-13H2,1-3H3
- Stored Murcko scaffold
- n1cnc2c(sc3nc4c(cc32)COCC4)c1OCc5ccccc5
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.
- 14741596#44434
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
- 85.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 405.515 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.209
- 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 · 14735859