Molecule card · MolClass #36934
17510440
17510440: 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
- 17510440Mitochondrial Fusion · compound_name
- MolClass ID
- 36934
- InChIKey
- LLYVNGBCLKJNPE-ZEELXFFVSA-N
- Canonical SMILES
- CC(=NN=Cc1cccc(F)c1)c2nnn(c2(C))c3nonc3(N)
- Standard InChI
- InChI=1S/C14H13FN8O/c1-8(18-17-7-10-4-3-5-11(15)6-10)12-9(2)23(22-19-12)14-13(16)20-24-21-14/h3-7H,1-2H3,(H2,16,20)/b17-7+,18-8+
- Stored Murcko scaffold
- N(N=Cc1ccccc1)=Cc2nnn(c2)-c3nonc3
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.
No other molecules currently have this stored scaffold.
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.305 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.646
- 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 · 17510440