Molecule card · MolClass #47990
17412416
17412416: 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
- 17412416Mitochondrial Fusion · compound_name
- MolClass ID
- 47990
- InChIKey
- KELFINLXRFAQTH-BPNXTJCCSA-N
- Canonical SMILES
- CC(C=NNc1nnc(C)c(O)n1)=Cc2ccccc2
- Standard InChI
- InChI=1S/C14H15N5O/c1-10(8-12-6-4-3-5-7-12)9-15-18-14-16-13(20)11(2)17-19-14/h3-9H,1-2H3,(H2,16,18,19,20)/b10-8+,15-9+
- Stored Murcko scaffold
- n1nc(ncc1)NN=CC=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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 269.302 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.036
- 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 · 17412416