Molecule card · MolClass #43046
3712278
3712278: 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
- 3712278Mitochondrial Fusion · compound_name
- MolClass ID
- 43046
- InChIKey
- GPMRWLZQHCWMJX-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)nc(n1)n2nc(C)c(c2(N))C4(O)(C(=O)Nc3ccc(F)cc34)
- Standard InChI
- InChI=1S/C18H17FN6O2/c1-8-6-9(2)22-17(21-8)25-15(20)14(10(3)24-25)18(27)12-7-11(19)4-5-13(12)23-16(18)26/h4-7,27H,20H2,1-3H3,(H,23,26)
- Stored Murcko scaffold
- n1cccnc1-n2ncc(c2)C3[CH]Nc4ccccc43
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.
- 3715443#41639
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 368.366 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.795
- 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 · 3712278