Molecule card · MolClass #43082
14719076
14719076: 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
- 14719076Mitochondrial Fusion · compound_name
- MolClass ID
- 43082
- InChIKey
- RMQVCMNXIDFISK-GIJQJNRQSA-N
- Canonical SMILES
- Cn3nccc3(C=NNC(=O)c2cc(nn2(Cc1ccc(cc1)Cl))[N+](=O)[O-])
- Standard InChI
- InChI=1S/C16H14ClN7O3/c1-22-13(6-7-19-22)9-18-20-16(25)14-8-15(24(26)27)21-23(14)10-11-2-4-12(17)5-3-11/h2-9H,10H2,1H3,(H,20,25)/b18-9+
- Stored Murcko scaffold
- n1ccc(C=NN[CH]c2ccnn2Cc3ccccc3)[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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 387.781 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.719
- 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 · 14719076