Molecule card · MolClass #37228
857526
857526: 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
- 857526Mitochondrial Fusion · compound_name
- MolClass ID
- 37228
- InChIKey
- KWHPMDHUMCXZTQ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)Nc3nccc2c3(nnn2(C))
- Standard InChI
- InChI=1S/C13H13N5O/c1-18-11-7-8-14-13(12(11)16-17-18)15-9-3-5-10(19-2)6-4-9/h3-8H,1-2H3,(H,14,15)
- Stored Murcko scaffold
- n1nc2c(nccc2[nH]1)Nc3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 255.276 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.607
- 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 · 857526