Molecule card · MolClass #40364
17409225
17409225: 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
- 17409225Mitochondrial Fusion · compound_name
- MolClass ID
- 40364
- InChIKey
- LVIRGEJLFNCULO-UHFFFAOYSA-N
- Canonical SMILES
- CCn3c1ccc(cc1[n+](CC)c3(C=CN(C)c2ccccc2))Cl
- Standard InChI
- InChI=1S/C20H23ClN3/c1-4-23-18-12-11-16(21)15-19(18)24(5-2)20(23)13-14-22(3)17-9-7-6-8-10-17/h6-15H,4-5H2,1-3H3/q+1
- Stored Murcko scaffold
- c1ccc(cc1)NC=Cc2[nH]c3ccccc3[nH+]2
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 12.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.87 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.419
- 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 · 17409225