Molecule card · MolClass #39531
862963
862963: 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
- 862963Mitochondrial Fusion · compound_name
- MolClass ID
- 39531
- InChIKey
- VFLDTXSFANMPNT-UHFFFAOYSA-N
- Canonical SMILES
- COCCn2c(nc1nc3ccccc3(nc12))c4ccco4
- Standard InChI
- InChI=1S/C16H14N4O2/c1-21-10-8-20-15(13-7-4-9-22-13)19-14-16(20)18-12-6-3-2-5-11(12)17-14/h2-7,9H,8,10H2,1H3
- Stored Murcko scaffold
- n1c2nc([nH]c2nc3ccccc13)-c4occc4
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.
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.309 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.48
- 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 · 862963