Molecule card · MolClass #49916
22412401
22412401: 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
- 22412401Mitochondrial Fusion · compound_name
- MolClass ID
- 49916
- InChIKey
- PIHYTSBQXKFXBD-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)NC(=O)N3N=C(CC3(c2ccc(F)cc2))c4ccc(F)cc4
- Standard InChI
- InChI=1S/C23H19F2N3O/c1-15-2-12-20(13-3-15)26-23(29)28-22(17-6-10-19(25)11-7-17)14-21(27-28)16-4-8-18(24)9-5-16/h2-13,22H,14H2,1H3,(H,26,29)
- Stored Murcko scaffold
- N1=C(c2ccccc2)CC(c3ccccc3)N1[CH]Nc4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.414 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.75
- 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 · 22412401