Molecule card · MolClass #50866
17415949
17415949: 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
- 17415949Mitochondrial Fusion · compound_name
- MolClass ID
- 50866
- InChIKey
- BVDLZPMYJKYNLU-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=C(CC(C1)c2ccc(cc2)Cl)Nc3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C18H15Cl2NO/c19-14-3-1-12(2-4-14)13-9-17(11-18(22)10-13)21-16-7-5-15(20)6-8-16/h1-8,11,13,21H,9-10H2
- Stored Murcko scaffold
- c1ccc(cc1)NC2=C[CH]CC(c3ccccc3)C2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.224 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.423
- 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 · 17415949