Molecule card · MolClass #41470
24836244
24836244: 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
- 24836244Mitochondrial Fusion · compound_name
- MolClass ID
- 41470
- InChIKey
- PXRMHGJCYGDXJO-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)n3cc4c(O)nnc(c2ccccc2)c4(n3)
- Standard InChI
- InChI=1S/C18H14N4O2/c1-24-14-9-7-13(8-10-14)22-11-15-17(21-22)16(19-20-18(15)23)12-5-3-2-4-6-12/h2-11H,1H3,(H,20,23)
- Stored Murcko scaffold
- n1nc(-c2ccccc2)c3nn(cc3c1)-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.
- 24831220#27731
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
- 73.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.33 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.015
- 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 · 24836244