Molecule card · MolClass #41086
22408728
22408728: 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
- 22408728Mitochondrial Fusion · compound_name
- MolClass ID
- 41086
- InChIKey
- BUSRWZQVWVRPKT-ZROIWOOFSA-N
- Canonical SMILES
- Cc1ccc(cc1)C3=NC(=Cc2cccnc2)C(=O)O3
- Standard InChI
- InChI=1S/C16H12N2O2/c1-11-4-6-13(7-5-11)15-18-14(16(19)20-15)9-12-3-2-8-17-10-12/h2-10H,1H3/b14-9-
- Stored Murcko scaffold
- n1cccc(c1)C=C2N=C(O[CH]2)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.
- 17403297#41169
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 264.279 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.963
- 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 · 22408728