Molecule card · MolClass #51101
17408938
17408938: 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
- 17408938Mitochondrial Fusion · compound_name
- MolClass ID
- 51101
- InChIKey
- HSISSFYALWPHKP-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C(C(=O)Nc2ccc(F)cc2)N(C(=O)Cn4nnc3ccccc34)C5CC5
- Standard InChI
- InChI=1S/C26H24FN5O3/c1-35-21-14-6-17(7-15-21)25(26(34)28-19-10-8-18(27)9-11-19)32(20-12-13-20)24(33)16-31-23-5-3-2-4-22(23)29-30-31/h2-11,14-15,20,25H,12-13,16H2,1H3,(H,28,34)
- Stored Murcko scaffold
- n1nn(c2ccccc12)C[CH]N(C([CH]Nc3ccccc3)c4ccccc4)C5CC5
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
- 6
- 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
- 89.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 473.5 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.25
- 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 · 17408938