Molecule card · MolClass #52290
865607
865607: 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
- 865607Mitochondrial Fusion · compound_name
- MolClass ID
- 52290
- InChIKey
- JLGKOPXKDAPDID-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN1CCN(CC1)c2ccccn2)N5c3ccccc3Sc4ccc(cc45)C(F)(F)F
- Standard InChI
- InChI=1S/C24H21F3N4OS/c25-24(26,27)17-8-9-21-19(15-17)31(18-5-1-2-6-20(18)33-21)23(32)16-29-11-13-30(14-12-29)22-7-3-4-10-28-22/h1-10,15H,11-14,16H2
- Stored Murcko scaffold
- n1ccccc1N2CCN(C[CH]N3c4ccccc4Sc5ccccc53)CC2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 470.512 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.014
- 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 · 865607