Molecule card · MolClass #46831
17508982
17508982: 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
- 17508982Mitochondrial Fusion · compound_name
- MolClass ID
- 46831
- InChIKey
- KQINQHWHRCHIRQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COc1ccccc1)N2N=C(CC2(O)C(F)(F)F)c3cccnc3
- Standard InChI
- InChI=1S/C17H14F3N3O3/c18-17(19,20)16(25)9-14(12-5-4-8-21-10-12)22-23(16)15(24)11-26-13-6-2-1-3-7-13/h1-8,10,25H,9,11H2
- Stored Murcko scaffold
- n1cccc(c1)C2=NN([CH]COc3ccccc3)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.
- 17508113#48266
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.307 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.432
- 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 · 17508982