Molecule card · MolClass #42101
14739047
14739047: 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
- 14739047Mitochondrial Fusion · compound_name
- MolClass ID
- 42101
- InChIKey
- VKHNISLJFFXIOI-HWKANZROSA-N
- Canonical SMILES
- O=C(C=Cc1ccc(cc1Cl)Cl)n2cccn2
- Standard InChI
- InChI=1S/C12H8Cl2N2O/c13-10-4-2-9(11(14)8-10)3-5-12(17)16-7-1-6-15-16/h1-8H/b5-3+
- Stored Murcko scaffold
- n1cccn1[CH]C=Cc2ccccc2
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.
- 14730946#31512
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 34.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.111 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.592
- 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 · 14739047