Molecule card · MolClass #48274
846119
846119: 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
- 846119Mitochondrial Fusion · compound_name
- MolClass ID
- 48274
- InChIKey
- NRRHXNFLTZOXJH-UHFFFAOYSA-N
- Canonical SMILES
- CC=1C=CC(=O)N(C=1)C(C(=O)NCc2ccco2)C(=O)c3ccc(F)cc3
- Standard InChI
- InChI=1S/C20H17FN2O4/c1-13-4-9-17(24)23(12-13)18(19(25)14-5-7-15(21)8-6-14)20(26)22-11-16-3-2-10-27-16/h2-10,12,18H,11H2,1H3,(H,22,26)
- Stored Murcko scaffold
- o1cccc1CN[CH]C([CH]c2ccccc2)N3C=CC=C[CH]3
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 368.359 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.756
- 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 · 846119