Molecule card · MolClass #36311
862651
862651: 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
- 862651Mitochondrial Fusion · compound_name
- MolClass ID
- 36311
- InChIKey
- DHVXJGAIWJIJOA-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC(O)=C4C(C1)=Nc2ncnn2C4(c3ccccn3))
- Standard InChI
- InChI=1S/C16H17N5O/c1-16(2)7-11-13(12(22)8-16)14(10-5-3-4-6-17-10)21-15(20-11)18-9-19-21/h3-6,9,14,22H,7-8H2,1-2H3
- Stored Murcko scaffold
- n1cnn2c1N=C3C(=CCCC3)C2c4ncccc4
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.
- 14742716#28208
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.34 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.43
- 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 · 862651