Molecule card · MolClass #42749
865940
865940: 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
- 865940Mitochondrial Fusion · compound_name
- MolClass ID
- 42749
- InChIKey
- BMEOIPBMYAMUNP-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)n(n1)C=3C=CN(Cc2ccc(cc2Cl)Cl)C(=O)N=3
- Standard InChI
- InChI=1S/C16H14Cl2N4O/c1-10-7-11(2)22(20-10)15-5-6-21(16(23)19-15)9-12-3-4-13(17)8-14(12)18/h3-8H,9H2,1-2H3
- Stored Murcko scaffold
- N=1[CH]N(C=CC1n2nccc2)Cc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.215 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.52
- 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 · 865940