Molecule card · MolClass #45409
844871
844871: 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
- 844871Mitochondrial Fusion · compound_name
- MolClass ID
- 45409
- InChIKey
- HZYHVMZYYJOKAC-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1n2cnnn2)NC(=O)c3cnc(C)cn3
- Standard InChI
- InChI=1S/C14H13N7O2/c1-9-6-16-11(7-15-9)14(22)18-10-3-4-13(23-2)12(5-10)21-8-17-19-20-21/h3-8H,1-2H3,(H,18,22)
- Stored Murcko scaffold
- n1ncn(n1)-c2cccc(c2)N[CH]c3nccnc3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.299 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.562
- 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 · 844871