Molecule card · MolClass #51177
17403265
17403265: 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
- 17403265Mitochondrial Fusion · compound_name
- MolClass ID
- 51177
- InChIKey
- BLHVSLNMKSONKB-UHFFFAOYSA-N
- Canonical SMILES
- O=C2Oc1cc(ccc1C=3CCCCC2=3)Oc4c(cc(cc4[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C20H13F3N2O7/c21-20(22,23)10-7-15(24(27)28)18(16(8-10)25(29)30)31-11-5-6-13-12-3-1-2-4-14(12)19(26)32-17(13)9-11/h5-9H,1-4H2
- Stored Murcko scaffold
- O1[CH]C2=C(c3ccc(Oc4ccccc4)cc13)CCCC2
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 121.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 450.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.125
- 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 · 17403265