Molecule card · MolClass #52497
847397
847397: 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
- 847397Mitochondrial Fusion · compound_name
- MolClass ID
- 52497
- InChIKey
- GQCCJCUZPUYCBX-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)NC(=O)C(c1ccco1)N(C(=O)Cn2nnc(n2)c3ccc(F)cc3)c4ccccc4(F)
- Standard InChI
- InChI=1S/C25H24F2N6O3/c1-25(2,3)28-24(35)22(20-9-6-14-36-20)33(19-8-5-4-7-18(19)27)21(34)15-32-30-23(29-31-32)16-10-12-17(26)13-11-16/h4-14,22H,15H2,1-3H3,(H,28,35)
- Stored Murcko scaffold
- n1nn(nc1-c2ccccc2)C[CH]N(c3ccccc3)Cc4occc4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 494.494 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.224
- 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 · 847397