Molecule card · MolClass #40715
17433037
17433037: 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
- 17433037Mitochondrial Fusion · compound_name
- MolClass ID
- 40715
- InChIKey
- PIXQLUIHYSYRLW-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC1(N=C(NC1(=O))c2ccccc2)C(F)(F)F)c3ccccc3
- Standard InChI
- InChI=1S/C17H12F3N3O2/c18-17(19,20)16(23-14(24)12-9-5-2-6-10-12)15(25)21-13(22-16)11-7-3-1-4-8-11/h1-10H,(H,23,24)(H,21,22,25)
- Stored Murcko scaffold
- N1=C(N[CH]C1N[CH]c2ccccc2)c3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.292 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.131
- 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 · 17433037