Molecule card · MolClass #44251
4264763
4264763: 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
- 4264763Mitochondrial Fusion · compound_name
- MolClass ID
- 44251
- InChIKey
- WSHHPJPOKKUUFP-UHFFFAOYSA-N
- Canonical SMILES
- CC=3Nc1ncnn1C(c2ccco2)C=3C(=O)Nc4ccccc4
- Standard InChI
- InChI=1S/C17H15N5O2/c1-11-14(16(23)21-12-6-3-2-4-7-12)15(13-8-5-9-24-13)22-17(20-11)18-10-19-22/h2-10,15H,1H3,(H,21,23)(H,18,19,20)
- Stored Murcko scaffold
- n1cnn2c1NC=C([CH]Nc3ccccc3)C2c4occc4
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.
- 865839#42843
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.334 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.23
- 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 · 4264763