Molecule card · MolClass #42993
17413373
17413373: 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
- 17413373Mitochondrial Fusion · compound_name
- MolClass ID
- 42993
- InChIKey
- YMXDQSZFWZWVAB-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC1(N=C(NC1(=O))c2ccccc2)C(F)(F)F)c3ccc(cc3Cl)Cl
- Standard InChI
- InChI=1S/C17H10Cl2F3N3O2/c18-10-6-7-11(12(19)8-10)14(26)25-16(17(20,21)22)15(27)23-13(24-16)9-4-2-1-3-5-9/h1-8H,(H,25,26)(H,23,24,27)
- Stored Murcko scaffold
- N1=C(N[CH]C1N[CH]c2ccccc2)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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 416.182 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.375
- 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 · 17413373