Molecule card · MolClass #47879
17511446
17511446: 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
- 17511446Mitochondrial Fusion · compound_name
- MolClass ID
- 47879
- InChIKey
- DPDIWXKPTXOXMN-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ccc(cc1C=2CC(NN=2)c3ccc(cc3)Cl)Cl
- Standard InChI
- InChI=1S/C15H12Cl2N2O/c16-10-3-1-9(2-4-10)13-8-14(19-18-13)12-7-11(17)5-6-15(12)20/h1-7,13,18,20H,8H2
- Stored Murcko scaffold
- N=1NC(c2ccccc2)CC1c3ccccc3
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.
- 24791784#45668
- COc1ccc(cc1OC)C1CC(=NN1)c1ccccc1O#151244
- Oc1ccc(Cl)cc1C1CC(=NN1)c1ccccc1#151477
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.175 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.056
- 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 · 17511446