Molecule card · MolClass #45352
16953656
16953656: 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
- 16953656Mitochondrial Fusion · compound_name
- MolClass ID
- 45352
- InChIKey
- JMJHNRJKAOXTIO-UHFFFAOYSA-N
- Canonical SMILES
- CNC(=Nc2cc(C)nn2(c1ccccc1))c3ccccc3(F)
- Standard InChI
- InChI=1S/C18H17FN4/c1-13-12-17(23(22-13)14-8-4-3-5-9-14)21-18(20-2)15-10-6-7-11-16(15)19/h3-12H,1-2H3,(H,20,21)
- Stored Murcko scaffold
- N(=Cc1ccccc1)c2ccnn2-c3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 42.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.353 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.002
- 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 · 16953656