Molecule card · MolClass #43005
17514797
17514797: 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
- 17514797Mitochondrial Fusion · compound_name
- MolClass ID
- 43005
- InChIKey
- FINGJGIIYWMEBV-XSFVSMFZSA-N
- Canonical SMILES
- CN1CCN(CC1)N=Cc3nc(c2cccc(c2)[N+](=O)[O-])n4ccccc34
- Standard InChI
- InChI=1S/C19H20N6O2/c1-22-9-11-23(12-10-22)20-14-17-18-7-2-3-8-24(18)19(21-17)15-5-4-6-16(13-15)25(26)27/h2-8,13-14H,9-12H2,1H3/b20-14+
- Stored Murcko scaffold
- N(=Cc1nc(-c2ccccc2)n3ccccc13)N4CCNCC4
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
- 4
- 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
- 79.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.402 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.884
- 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 · 17514797