Molecule card · MolClass #38172
865735
865735: 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
- 865735Mitochondrial Fusion · compound_name
- MolClass ID
- 38172
- InChIKey
- PTFNZEWBCJYWHA-UHFFFAOYSA-N
- Canonical SMILES
- Oc3c4nc1ccccc1c4(ncn3(CCCn2ccnc2))
- Standard InChI
- InChI=1S/C16H15N5O/c22-16-15-14(12-4-1-2-5-13(12)19-15)18-11-21(16)8-3-7-20-9-6-17-10-20/h1-2,4-6,9-11,22H,3,7-8H2
- Stored Murcko scaffold
- n1ccn(c1)CCCn2cnc3-c(nc4ccccc43)c2
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.
- 858052#38930
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
- 68.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.324 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.527
- 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 · 865735