Molecule card · MolClass #48451
864477
864477: 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
- 864477Mitochondrial Fusion · compound_name
- MolClass ID
- 48451
- InChIKey
- RILKQBAOQOJBFI-XDJHFCHBSA-N
- Canonical SMILES
- CCC3C(=O)N(c1ccc(F)cc1)C(=C(C#N)C(=O)NCc2ccco2)S3
- Standard InChI
- InChI=1S/C19H16FN3O3S/c1-2-16-18(25)23(13-7-5-12(20)6-8-13)19(27-16)15(10-21)17(24)22-11-14-4-3-9-26-14/h3-9,16H,2,11H2,1H3,(H,22,24)/b19-15+
- Stored Murcko scaffold
- o1cccc1CN[CH]C=C2SC[CH]N2c3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 385.414 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.842
- 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 · 864477