Molecule card · MolClass #47036
17504865
17504865: 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
- 17504865Mitochondrial Fusion · compound_name
- MolClass ID
- 47036
- InChIKey
- VEABPVKLBGUCJT-VIZOYTHASA-N
- Canonical SMILES
- COc2cccc(C=NNC(=O)CCc1nnc(O)nc1(O))c2(O)
- Standard InChI
- InChI=1S/C14H15N5O5/c1-24-10-4-2-3-8(12(10)21)7-15-18-11(20)6-5-9-13(22)16-14(23)19-17-9/h2-4,7,21H,5-6H2,1H3,(H,18,20)(H2,16,19,22,23)/b15-7+
- Stored Murcko scaffold
- n1nc(cnc1)CC[CH]NN=Cc2ccccc2
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 150.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.3 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.826
- 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 · 17504865