Molecule card · MolClass #45027
17402431
17402431: 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
- 17402431Mitochondrial Fusion · compound_name
- MolClass ID
- 45027
- InChIKey
- IOARIYKAASODPP-UHFFFAOYSA-N
- Canonical SMILES
- O=C3C(=Nc1cc(ccc1N3(CCNc2ncc(cc2Cl)C(F)(F)F))Cl)Cl
- Standard InChI
- InChI=1S/C16H10Cl3F3N4O/c17-9-1-2-12-11(6-9)25-13(19)15(27)26(12)4-3-23-14-10(18)5-8(7-24-14)16(20,21)22/h1-2,5-7H,3-4H2,(H,23,24)
- Stored Murcko scaffold
- n1ccccc1NCCN2[CH]C=Nc3ccccc32
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 437.631 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.207
- 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 · 17402431