Molecule card · MolClass #45631
22400688
22400688: 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
- 22400688Mitochondrial Fusion · compound_name
- MolClass ID
- 45631
- InChIKey
- NVCGMWMNCPYAHY-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NN2C(=O)C3C1C=CC(O1)C3(C2(=O)))c4ccncc4
- Standard InChI
- InChI=1S/C14H11N3O4/c18-12(7-3-5-15-6-4-7)16-17-13(19)10-8-1-2-9(21-8)11(10)14(17)20/h1-6,8-11H,(H,16,18)
- Stored Murcko scaffold
- n1ccc(cc1)[CH]NN2[CH]C3C4OC(C=C4)C3[CH]2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.255 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.061
- 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 · 22400688