Molecule card · MolClass #49898
22414173
22414173: 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
- 22414173Mitochondrial Fusion · compound_name
- MolClass ID
- 49898
- InChIKey
- HDRFNPRIGZRYDC-QNVMDQTMSA-N
- Canonical SMILES
- Cc3onc(c1ccccc1)c3(C(=O)NN=CC(=Cc2ccccc2)Br)
- Standard InChI
- InChI=1S/C20H16BrN3O2/c1-14-18(19(24-26-14)16-10-6-3-7-11-16)20(25)23-22-13-17(21)12-15-8-4-2-5-9-15/h2-13H,1H3,(H,23,25)/b17-12-,22-13+
- Stored Murcko scaffold
- n1occ([CH]NN=CC=Cc2ccccc2)c1-c3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 410.264 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.753
- 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 · 22414173