Molecule card · MolClass #42640
17413385
17413385: 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
- 17413385Mitochondrial Fusion · compound_name
- MolClass ID
- 42640
- InChIKey
- IXHUUJFDOCSJDW-UHFFFAOYSA-N
- Canonical SMILES
- Nc1ncnc(c1[N+](=O)[O-])N(c2ccccc2)C3CCCCC3
- Standard InChI
- InChI=1S/C16H19N5O2/c17-15-14(21(22)23)16(19-11-18-15)20(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1,3-4,7-8,11,13H,2,5-6,9-10H2,(H2,17,18,19)
- Stored Murcko scaffold
- n1cnc(cc1)N(c2ccccc2)C3CCCCC3
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.
- 17415966#44719
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.721
- 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 · 17413385