Molecule card · MolClass #47172
16952705
16952705: 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
- 16952705Mitochondrial Fusion · compound_name
- MolClass ID
- 47172
- InChIKey
- LSMARVXLIZYPIP-UHFFFAOYSA-N
- Canonical SMILES
- CN(CCc1ccccn1)C3CC(=O)N(c2ccc(cc2)Cl)C3(=O)
- Standard InChI
- InChI=1S/C18H18ClN3O2/c1-21(11-9-14-4-2-3-10-20-14)16-12-17(23)22(18(16)24)15-7-5-13(19)6-8-15/h2-8,10,16H,9,11-12H2,1H3
- Stored Murcko scaffold
- n1ccccc1CCNC2[CH]N([CH]C2)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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 53.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.808 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.863
- 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 · 16952705