Molecule card · MolClass #39516
24817526
24817526: 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
- 24817526Mitochondrial Fusion · compound_name
- MolClass ID
- 39516
- InChIKey
- VNWDDYZQXWDNLV-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)Cn3c(C)nnc3(c2cnn(C)c2(N))
- Standard InChI
- InChI=1S/C15H18N6O/c1-10-18-19-15(13-8-17-20(2)14(13)16)21(10)9-11-4-6-12(22-3)7-5-11/h4-8H,9,16H2,1-3H3
- Stored Murcko scaffold
- n1nc(-c2cn[nH]c2)n(c1)Cc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.344 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.335
- 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 · 24817526