Molecule card · MolClass #42497
845809
845809: 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
- 845809Mitochondrial Fusion · compound_name
- MolClass ID
- 42497
- InChIKey
- IBWDWWCPWDYOFY-UHFFFAOYSA-N
- Canonical SMILES
- COCCNc2nc1c(C(=O)NC(=O)N1(C))n2(CC(=C)C)
- Standard InChI
- InChI=1S/C13H19N5O3/c1-8(2)7-18-9-10(15-12(18)14-5-6-21-4)17(3)13(20)16-11(9)19/h1,5-7H2,2-4H3,(H,14,15)(H,16,19,20)
- Stored Murcko scaffold
- [N]1[CH]N[CH]c2[nH]cnc12
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.
- LOPAC 00013#837
- LOPAC 00005#1105
- 1676#9740
- 855784#25924
- 863478#33083
- 24813083#39597
- 849575#43514
- 848572#45655
- 847404#45751
- 4261364#52063
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.119
- 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 · 845809