Molecule card · MolClass #43892
14729928
14729928: 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
- 14729928Mitochondrial Fusion · compound_name
- MolClass ID
- 43892
- InChIKey
- JOELMWWFAVZBNM-UHFFFAOYSA-N
- Canonical SMILES
- O=C3C4CSCN4(c1ccc(cc1N3(Cc2cccc(F)c2))C(F)(F)F)
- Standard InChI
- InChI=1S/C18H14F4N2OS/c19-13-3-1-2-11(6-13)8-23-15-7-12(18(20,21)22)4-5-14(15)24-10-26-9-16(24)17(23)25/h1-7,16H,8-10H2
- Stored Murcko scaffold
- S1CN2c3ccccc3N([CH]C2C1)Cc4ccccc4
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.
- 14733320#39400
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.377 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.511
- 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 · 14729928