Molecule card · MolClass #50437
17513409
17513409: 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
- 17513409Mitochondrial Fusion · compound_name
- MolClass ID
- 50437
- InChIKey
- VAQMFSCBXSAYAC-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1(C))Nc2nc(nc(N)c2[N+](=O)[O-])N3CCN(C)CC3
- Standard InChI
- InChI=1S/C17H23N7O2/c1-11-4-5-13(10-12(11)2)19-16-14(24(25)26)15(18)20-17(21-16)23-8-6-22(3)7-9-23/h4-5,10H,6-9H2,1-3H3,(H3,18,19,20,21)
- Stored Murcko scaffold
- n1ccc(nc1N2CCNCC2)Nc3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.411 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.762
- 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 · 17513409