Molecule card · MolClass #47401
17510520
17510520: 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
- 17510520Mitochondrial Fusion · compound_name
- MolClass ID
- 47401
- InChIKey
- HMEZFWOQUYWCHD-UHFFFAOYSA-N
- Canonical SMILES
- C[N+](C)(CC#Cc1ccccc1)CC(=O)c2ccc(cc2)Cl
- Standard InChI
- InChI=1S/C19H19ClNO/c1-21(2,14-6-9-16-7-4-3-5-8-16)15-19(22)17-10-12-18(20)13-11-17/h3-5,7-8,10-13H,14-15H2,1-2H3/q+1
- Stored Murcko scaffold
- C(#CC[NH2+]C[CH]c1ccccc1)c2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 17.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.814 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.225
- 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 · 17510520