Molecule card · MolClass #40739
17386478
17386478: 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
- 17386478Mitochondrial Fusion · compound_name
- MolClass ID
- 40739
- InChIKey
- ZZOZFLOKZNXAGS-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc2ccn(Cc1c(F)c(F)cc(F)c1(F))n2)c3cccc(c3)Cn4cc(cn4)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C21H14F4N6O3/c22-16-7-17(23)20(25)15(19(16)24)11-29-5-4-18(28-29)27-21(32)13-3-1-2-12(6-13)9-30-10-14(8-26-30)31(33)34/h1-8,10H,9,11H2,(H,27,28,32)
- Stored Murcko scaffold
- n1cccn1Cc2cccc([CH]Nc3nn(cc3)Cc4ccccc4)c2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 474.369 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.749
- 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 · 17386478