Molecule card · MolClass #45484
4256512
4256512: 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
- 4256512Mitochondrial Fusion · compound_name
- MolClass ID
- 45484
- InChIKey
- YBHBTNYDSLXDOX-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cn2nc(cc2(C1CC1))C(F)F)NCCC3=CCCCC3
- Standard InChI
- InChI=1S/C17H23F2N3O/c18-17(19)14-10-15(13-6-7-13)22(21-14)11-16(23)20-9-8-12-4-2-1-3-5-12/h4,10,13,17H,1-3,5-9,11H2,(H,20,23)
- Stored Murcko scaffold
- n1ccc(n1C[CH]NCCC2=CCCCC2)C3CC3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.381 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.927
- 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 · 4256512