Molecule card · MolClass #46205
22413935
22413935: 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
- 22413935Mitochondrial Fusion · compound_name
- MolClass ID
- 46205
- InChIKey
- HSEHKBPZCDLUHZ-LCYFTJDESA-N
- Canonical SMILES
- OC3C1CCN(CC1)C3(=Cc2ccc(F)cc2)
- Standard InChI
- InChI=1S/C14H16FNO/c15-12-3-1-10(2-4-12)9-13-14(17)11-5-7-16(13)8-6-11/h1-4,9,11,14,17H,5-8H2/b13-9-
- Stored Murcko scaffold
- c1ccc(cc1)C=C2N3CCC(C2)CC3
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.
- 24821673#46268
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 23.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 233.282 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.926
- 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 · 22413935