Molecule card · MolClass #51401
14744067
14744067: 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
- 14744067Mitochondrial Fusion · compound_name
- MolClass ID
- 51401
- InChIKey
- SRXDECZUCNOBAY-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc4c(c1)nc(nc4(NCC2COc3ccccc3(O2)))c5cccnc5
- Standard InChI
- InChI=1S/C22H18N4O2/c1-2-8-18-17(7-1)22(26-21(25-18)15-6-5-11-23-12-15)24-13-16-14-27-19-9-3-4-10-20(19)28-16/h1-12,16H,13-14H2,(H,24,25,26)
- Stored Murcko scaffold
- n1cccc(c1)-c2nc3ccccc3c(n2)NCC4Oc5ccccc5OC4
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.
- 3716365#52237
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.436
- 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 · 14744067