Molecule card · MolClass #39386
859284
859284: 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
- 859284Mitochondrial Fusion · compound_name
- MolClass ID
- 39386
- InChIKey
- JABAJTRJJGCPPH-UHFFFAOYSA-N
- Canonical SMILES
- O=C2CC(c1ccccc1)n3nc(nc3(N2))N5C(=O)c4ccccc4C5(=O)
- Standard InChI
- InChI=1S/C19H13N5O3/c25-15-10-14(11-6-2-1-3-7-11)24-18(20-15)21-19(22-24)23-16(26)12-8-4-5-9-13(12)17(23)27/h1-9,14H,10H2,(H,20,21,22,25)
- Stored Murcko scaffold
- n1c(nn2c1N[CH]CC2c3ccccc3)-n4cc5ccccc5c4
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.
- 863204#39047
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.144
- 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 · 859284