Molecule card · MolClass #51205
17402136
17402136: 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
- 17402136Mitochondrial Fusion · compound_name
- MolClass ID
- 51205
- InChIKey
- LGTTYYPNUGDLHT-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccccc1N2CCN(CC2)C(=O)c3ccc(cc3)Oc4ccc(cn4)C(F)(F)F
- Standard InChI
- InChI=1S/C24H22F3N3O2/c1-17-4-2-3-5-21(17)29-12-14-30(15-13-29)23(31)18-6-9-20(10-7-18)32-22-11-8-19(16-28-22)24(25,26)27/h2-11,16H,12-15H2,1H3
- Stored Murcko scaffold
- n1ccccc1Oc2ccc(cc2)[CH]N3CCN(c4ccccc4)CC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 441.446 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.608
- 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 · 17402136