Molecule card · MolClass #42989
863530
863530: 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
- 863530Mitochondrial Fusion · compound_name
- MolClass ID
- 42989
- InChIKey
- QNYFXKQKBFVFNC-UHFFFAOYSA-N
- Canonical SMILES
- Cn5ncc3c5(ncn4nc(COc1ccc2ccccc2(c1))nc34)
- Standard InChI
- InChI=1S/C18H14N6O/c1-23-17-15(9-20-23)18-21-16(22-24(18)11-19-17)10-25-14-7-6-12-4-2-3-5-13(12)8-14/h2-9,11H,10H2,1H3
- Stored Murcko scaffold
- n1cc2c(ncn3nc(nc23)COc4ccc5ccccc5c4)[nH]1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.344 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.556
- 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 · 863530