Molecule card · MolClass #44765
857545
857545: 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
- 857545Mitochondrial Fusion · compound_name
- MolClass ID
- 44765
- InChIKey
- GAZZUUNPZBSNRV-UHFFFAOYSA-N
- Canonical SMILES
- CC2=C(C(=O)N(c1ccccc1)N2(C))N4C=C(C(=O)O)C(=O)c3cc(F)c(c(F)c34)N5CCCC5
- Standard InChI
- InChI=1S/C25H22F2N4O4/c1-14-20(24(33)31(28(14)2)15-8-4-3-5-9-15)30-13-17(25(34)35)23(32)16-12-18(26)22(19(27)21(16)30)29-10-6-7-11-29/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3,(H,34,35)
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]C(=CN2)N3C=C[CH]c4ccc(cc43)N5CCCC5
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
- 8
- 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
- 84.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 480.464 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.402
- 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 · 857545