Molecule card · MolClass #46661
17513475
17513475: 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
- 17513475Mitochondrial Fusion · compound_name
- MolClass ID
- 46661
- InChIKey
- OECQEILZNDOVRO-UHFFFAOYSA-N
- Canonical SMILES
- CN3C(=O)C1=C(N=C(NC1(C(F)(F)F)C(F)(F)F)C2CCCCC2)N(C)C3(=O)
- Standard InChI
- InChI=1S/C16H18F6N4O2/c1-25-11-9(12(27)26(2)13(25)28)14(15(17,18)19,16(20,21)22)24-10(23-11)8-6-4-3-5-7-8/h8H,3-7H2,1-2H3,(H,23,24)
- Stored Murcko scaffold
- n1cnc2N=C(NCc2c1)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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 412.331 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.385
- 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 · 17513475