Molecule card · MolClass #39174
17411133
17411133: 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
- 17411133Mitochondrial Fusion · compound_name
- MolClass ID
- 39174
- InChIKey
- AVYMZRNDLWRWME-ODCIPOBUSA-N
- Canonical SMILES
- Oc2c(C=Nc1cccc(c1)C(F)(F)F)cnn2c3cccc(n3)Cl
- Standard InChI
- InChI=1S/C16H10ClF3N4O/c17-13-5-2-6-14(23-13)24-15(25)10(9-22-24)8-21-12-4-1-3-11(7-12)16(18,19)20/h1-9,25H/b21-8+
- Stored Murcko scaffold
- n1ccccc1-n2ncc(C=Nc3ccccc3)c2
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.
- 17411051#27749
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.726 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.633
- 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 · 17411133