Molecule card · MolClass #40186
845154
845154: 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
- 845154Mitochondrial Fusion · compound_name
- MolClass ID
- 40186
- InChIKey
- BXGQZRQQVFJAKT-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C4(Cc1ccc(O)cc1)(NC(c2ccco2)C3C(=O)N(C(=O)C34)c5ccccc5(F))
- Standard InChI
- InChI=1S/C26H23FN2O6/c1-2-34-25(33)26(14-15-9-11-16(30)12-10-15)21-20(22(28-26)19-8-5-13-35-19)23(31)29(24(21)32)18-7-4-3-6-17(18)27/h3-13,20-22,28,30H,2,14H2,1H3
- Stored Murcko scaffold
- o1cccc1C2NC(Cc3ccccc3)C4[CH]N([CH]C42)c5ccccc5
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 478.47 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.931
- 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 · 845154