Molecule card · MolClass #40454
864046
864046: 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
- 864046Mitochondrial Fusion · compound_name
- MolClass ID
- 40454
- InChIKey
- FCUGJARRRSXYPU-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc3c(c1)nc4c(O)n(CCN2CCCC2)cnc34
- Standard InChI
- InChI=1S/C17H20N4O2/c1-23-12-4-5-13-14(10-12)19-16-15(13)18-11-21(17(16)22)9-8-20-6-2-3-7-20/h4-5,10-11,22H,2-3,6-9H2,1H3
- Stored Murcko scaffold
- n1cn(cc-2nc3ccccc3c12)CCN4CCCC4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.367 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.387
- 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 · 864046