Molecule card · MolClass #44667
24803678
24803678: 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
- 24803678Mitochondrial Fusion · compound_name
- MolClass ID
- 44667
- InChIKey
- IBKRVZMRMWVJKF-ACAGNQJTSA-N
- Canonical SMILES
- Oc1ccc(cc1)C=NNc2nnc3C(=O)NC(=O)Nc3(n2)
- Standard InChI
- InChI=1S/C12H9N7O3/c20-7-3-1-6(2-4-7)5-13-18-11-14-9-8(17-19-11)10(21)16-12(22)15-9/h1-5,20H,(H3,14,15,16,18,19,21,22)/b13-5-
- Stored Murcko scaffold
- n1nc2[CH]N[CH]Nc2nc1NN=Cc3ccccc3
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
- 10
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 141.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.245 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.816
- 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 · 24803678