Molecule card · MolClass #49137
24822381
24822381: 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
- 24822381Mitochondrial Fusion · compound_name
- MolClass ID
- 49137
- InChIKey
- HPCYQEAGRMZXIP-UHFFFAOYSA-N
- Canonical SMILES
- O=C2NN=C(CC2(c1ccc(cc1)Cl))c3ccc(cc3)Br
- Standard InChI
- InChI=1S/C16H12BrClN2O/c17-12-5-1-11(2-6-12)15-9-14(16(21)20-19-15)10-3-7-13(18)8-4-10/h1-8,14H,9H2,(H,20,21)
- Stored Murcko scaffold
- N=1N[CH]C(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.
- 24822229#49151
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.636 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.818
- 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 · 24822381