Molecule card · MolClass #52357
860294
860294: 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
- 860294Mitochondrial Fusion · compound_name
- MolClass ID
- 52357
- InChIKey
- JPWWJKWPUXQNAG-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)C3=CC(c2ccccc2)n4nnnc4(N3)
- Standard InChI
- InChI=1S/C17H15N5O/c1-23-14-9-5-8-13(10-14)15-11-16(12-6-3-2-4-7-12)22-17(18-15)19-20-21-22/h2-11,16H,1H3,(H,18,19,21)
- Stored Murcko scaffold
- n1nc2NC(=CC(c3ccccc3)n2n1)c4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.335 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.969
- 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 · 860294