Molecule card · MolClass #45555
847386
847386: 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
- 847386Mitochondrial Fusion · compound_name
- MolClass ID
- 45555
- InChIKey
- BWFGLXFTOZORDX-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCN(CC1)C(=O)Cn3nc(c2CCCCc23)C(F)(F)F
- Standard InChI
- InChI=1S/C16H22F3N3O/c1-11-6-8-21(9-7-11)14(23)10-22-13-5-3-2-4-12(13)15(20-22)16(17,18)19/h11H,2-10H2,1H3
- Stored Murcko scaffold
- n1cc2c(n1C[CH]N3CCCCC3)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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.361 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.233
- 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 · 847386