Molecule card · MolClass #48843
14724968
14724968: 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
- 14724968Mitochondrial Fusion · compound_name
- MolClass ID
- 48843
- InChIKey
- IKDOIRVICQDVHN-LICLKQGHSA-N
- Canonical SMILES
- Cn3ncc(N=Cc1ccc(cc1)[N+](=O)[O-])c3(C(=O)N2CCOCC2)
- Standard InChI
- InChI=1S/C16H17N5O4/c1-19-15(16(22)20-6-8-25-9-7-20)14(11-18-19)17-10-12-2-4-13(5-3-12)21(23)24/h2-5,10-11H,6-9H2,1H3/b17-10+
- Stored Murcko scaffold
- n1cc(N=Cc2ccccc2)c([CH]N3CCOCC3)[nH]1
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.
No other molecules currently have this stored scaffold.
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.328
- 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 · 14724968