Molecule card · MolClass #45025
17407889
17407889: 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
- 17407889Mitochondrial Fusion · compound_name
- MolClass ID
- 45025
- InChIKey
- MHMRCQPNANOZCN-UHFFFAOYSA-N
- Canonical SMILES
- CCc3c(C)sc(NC(=O)Cn2nc(c1CCCCc12)C(F)(F)F)c3(C#N)
- Standard InChI
- InChI=1S/C18H19F3N4OS/c1-3-11-10(2)27-17(13(11)8-22)23-15(26)9-25-14-7-5-4-6-12(14)16(24-25)18(19,20)21/h3-7,9H2,1-2H3,(H,23,26)
- Stored Murcko scaffold
- n1cc2c(n1C[CH]Nc3sccc3)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
- 4
- 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
- 98.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 396.432 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.851
- 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 · 17407889