Molecule card · MolClass #44434
14741596
14741596: 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
- 14741596Mitochondrial Fusion · compound_name
- MolClass ID
- 44434
- InChIKey
- FTVUNPXZBQPQSZ-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nc(OCc1ccccc1)c4c(n2)c3cc5COC(C)(C)Cc5(nc3s4)
- Standard InChI
- InChI=1S/C22H21N3O2S/c1-13-23-18-16-9-15-12-27-22(2,3)10-17(15)25-21(16)28-19(18)20(24-13)26-11-14-7-5-4-6-8-14/h4-9H,10-12H2,1-3H3
- 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.
- 14735859#43167
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.488 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.956
- 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 · 14741596