Molecule card · MolClass #39521
14746086
14746086: 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
- 14746086Mitochondrial Fusion · compound_name
- MolClass ID
- 39521
- InChIKey
- BJBGQJXMDPSVAL-UHFFFAOYSA-N
- Canonical SMILES
- O=C3Oc2ccc1ccccc1c2C=4CC(C(F)(F)F)SC3=4
- Standard InChI
- InChI=1S/C16H9F3O2S/c17-16(18,19)12-7-10-13-9-4-2-1-3-8(9)5-6-11(13)21-15(20)14(10)22-12/h1-6,12H,7H2
- Stored Murcko scaffold
- O1[CH]C=2SCCC2c3c1ccc4ccccc43
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.303 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.772
- 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 · 14746086