Molecule card · MolClass #44399
24804111
24804111: 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
- 24804111Mitochondrial Fusion · compound_name
- MolClass ID
- 44399
- InChIKey
- VAWPGILFSUZGKH-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COc1ccc(cc1Cl)Br)Nn2cnnc2
- Standard InChI
- InChI=1S/C10H8BrClN4O2/c11-7-1-2-9(8(12)3-7)18-4-10(17)15-16-5-13-14-6-16/h1-3,5-6H,4H2,(H,15,17)
- Stored Murcko scaffold
- n1ncn(c1)N[CH]COc2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.553 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.107
- 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 · 24804111