Molecule card · MolClass #50575
17507586
17507586: 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
- 17507586Mitochondrial Fusion · compound_name
- MolClass ID
- 50575
- InChIKey
- BTWGXXKULYPJSW-LMKPGGDOSA-N
- Canonical SMILES
- COc3ccccc3(C=CC=NN1CCN(CC1)Cc2ccccc2Cl)
- Standard InChI
- InChI=1S/C21H24ClN3O/c1-26-21-11-5-3-7-18(21)9-6-12-23-25-15-13-24(14-16-25)17-19-8-2-4-10-20(19)22/h2-12H,13-17H2,1H3/b9-6+,23-12-
- Stored Murcko scaffold
- N(=CC=Cc1ccccc1)N2CCN(Cc3ccccc3)CC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 28.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.888 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.571
- 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 · 17507586