Molecule card · MolClass #47407
17506100
17506100: 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
- 17506100Mitochondrial Fusion · compound_name
- MolClass ID
- 47407
- InChIKey
- QFBCOKFMONDKOI-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nc(nc(OCCN(C)C)c1[N+](=O)[O-])N2CCOCC2
- Standard InChI
- InChI=1S/C13H21N5O4/c1-10-11(18(19)20)12(22-9-4-16(2)3)15-13(14-10)17-5-7-21-8-6-17/h4-9H2,1-3H3
- Stored Murcko scaffold
- n1cccnc1N2CCOCC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.337 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.089
- 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 · 17506100