Molecule card · MolClass #44595
17413192
17413192: 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
- 17413192Mitochondrial Fusion · compound_name
- MolClass ID
- 44595
- InChIKey
- VNXQAKPNTDGNJQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nn(CC(=O)NCc1ccccc1Cl)c(C)c2[N+](=O)[O-]
- Standard InChI
- InChI=1S/C14H15ClN4O3/c1-9-14(19(21)22)10(2)18(17-9)8-13(20)16-7-11-5-3-4-6-12(11)15/h3-6H,7-8H2,1-2H3,(H,16,20)
- Stored Murcko scaffold
- n1cccn1C[CH]NCc2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.747 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.735
- 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 · 17413192