Molecule card · MolClass #42697
4259773
4259773: 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
- 4259773Mitochondrial Fusion · compound_name
- MolClass ID
- 42697
- InChIKey
- KSWZZZJEQWDPIO-UHFFFAOYSA-N
- Canonical SMILES
- Oc2nc(nc3ncn(Cc1ccccc1)c23)N4CCOCC4
- Standard InChI
- InChI=1S/C16H17N5O2/c22-15-13-14(18-16(19-15)20-6-8-23-9-7-20)17-11-21(13)10-12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,18,19,22)
- Stored Murcko scaffold
- n1cc2c(ncn2Cc3ccccc3)nc1N4CCOCC4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.745
- 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 · 4259773