Molecule card · MolClass #48447
17408778
17408778: 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
- 17408778Mitochondrial Fusion · compound_name
- MolClass ID
- 48447
- InChIKey
- IOQBHNHQZXYJEN-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc4c1CCCc1sc4(NC(=O)Cn3nc(c2CCCCc23)C(F)(F)F)
- Standard InChI
- InChI=1S/C18H17F3N4OS/c19-18(20,21)16-11-4-1-2-6-13(11)25(24-16)9-15(26)23-17-12(8-22)10-5-3-7-14(10)27-17/h1-7,9H2,(H,23,26)
- Stored Murcko scaffold
- n1cc2c(n1C[CH]Nc3sc4c(c3)CCC4)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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 394.416 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.195
- 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 · 17408778