Molecule card · MolClass #51086
17410647
17410647: 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
- 17410647Mitochondrial Fusion · compound_name
- MolClass ID
- 51086
- InChIKey
- BDALLOSTURTMPB-UHFFFAOYSA-N
- Canonical SMILES
- Cc4cccc(C)c4(NC(=O)C3=CC=CN(Cc1ccc2OC(F)(F)Oc2(c1))C3(=O))
- Standard InChI
- InChI=1S/C22H18F2N2O4/c1-13-5-3-6-14(2)19(13)25-20(27)16-7-4-10-26(21(16)28)12-15-8-9-17-18(11-15)30-22(23,24)29-17/h3-11H,12H2,1-2H3,(H,25,27)
- Stored Murcko scaffold
- O1c2ccc(cc2OC1)CN3C=CC=C([CH]Nc4ccccc4)[CH]3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 412.387 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.277
- 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 · 17410647