Molecule card · MolClass #45425
22405298
22405298: 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
- 22405298Mitochondrial Fusion · compound_name
- MolClass ID
- 45425
- InChIKey
- XTNQMRODFQPLFA-UHFFFAOYSA-N
- Canonical SMILES
- Cc3ccccc3(Cn1cc(cn1)NC(=O)c2nn(C)cc2Cl)
- Standard InChI
- InChI=1S/C16H16ClN5O/c1-11-5-3-4-6-12(11)8-22-9-13(7-18-22)19-16(23)15-14(17)10-21(2)20-15/h3-7,9-10H,8H2,1-2H3,(H,19,23)
- Stored Murcko scaffold
- n1cc(cn1Cc2ccccc2)N[CH]c3n[nH]cc3
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.
- 22413095#36812
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.785 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.11
- 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 · 22405298