Molecule card · MolClass #36825
22413136
22413136: 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
- 22413136Mitochondrial Fusion · compound_name
- MolClass ID
- 36825
- InChIKey
- CIKMLHCFTMTRJY-UHFFFAOYSA-N
- Canonical SMILES
- C#CCCNC2=NC(=C(C)N(Cc1ccccc1)C2(=O))Cl
- Standard InChI
- InChI=1S/C16H16ClN3O/c1-3-4-10-18-15-16(21)20(12(2)14(17)19-15)11-13-8-6-5-7-9-13/h1,5-9H,4,10-11H2,2H3,(H,18,19)
- Stored Murcko scaffold
- N1=C[CH]N(C=C1)Cc2ccccc2
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
- 4
- 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
- 44.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.771 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.89
- 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 · 22413136