Molecule card · MolClass #39054
3717516
3717516: 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
- 3717516Mitochondrial Fusion · compound_name
- MolClass ID
- 39054
- InChIKey
- LWZKJKMRILTONX-UHFFFAOYSA-N
- Canonical SMILES
- OC=5CCCC6=Nc1nc(O)nc(O)c1C(c2cn(nc2c3cccs3)c4ccccc4)C=56
- Standard InChI
- InChI=1S/C24H19N5O3S/c30-16-9-4-8-15-19(16)18(20-22(25-15)26-24(32)27-23(20)31)14-12-29(13-6-2-1-3-7-13)28-21(14)17-10-5-11-33-17/h1-3,5-7,10-12,18,30H,4,8-9H2,(H2,26,27,31,32)
- Stored Murcko scaffold
- n1cnc2N=C3C(=CCCC3)C(c2c1)c4cn(nc4-c5sccc5)-c6ccccc6
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 144.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 457.506 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.289
- 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 · 3717516