Molecule card · MolClass #44049
17509699
17509699: 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
- 17509699Mitochondrial Fusion · compound_name
- MolClass ID
- 44049
- InChIKey
- XNZVXADTIXSPJV-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c2onc(C(=O)N1CCCCC1(C))c2[N+](=O)[O-]
- Standard InChI
- InChI=1S/C13H19N3O4/c1-8(2)12-11(16(18)19)10(14-20-12)13(17)15-7-5-4-6-9(15)3/h8-9H,4-7H2,1-3H3
- Stored Murcko scaffold
- n1occc1[CH]N2CCCCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.308 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.532
- 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 · 17509699