Molecule card · MolClass #41627
17513032
17513032: 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
- 17513032Mitochondrial Fusion · compound_name
- MolClass ID
- 41627
- InChIKey
- XQYVOLNWZPSTGZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC1(N=C(NC1(=O))c2ccccc2)C(F)(F)F)c3ccccc3(F)
- Standard InChI
- InChI=1S/C17H11F4N3O2/c18-12-9-5-4-8-11(12)14(25)24-16(17(19,20)21)15(26)22-13(23-16)10-6-2-1-3-7-10/h1-9H,(H,24,25)(H,22,23,26)
- 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
- 365.282 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.292
- 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 · 17513032