Molecule card · MolClass #45036
17387895
17387895: 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
- 17387895Mitochondrial Fusion · compound_name
- MolClass ID
- 45036
- InChIKey
- NHUYCBRYMJLFKD-VXLYETTFSA-N
- Canonical SMILES
- COc1nn(cc1[N+](=O)[O-])C(C)C(=O)NN=Cc3cccc2ccccc23
- Standard InChI
- InChI=1S/C18H17N5O4/c1-12(22-11-16(23(25)26)18(21-22)27-2)17(24)20-19-10-14-8-5-7-13-6-3-4-9-15(13)14/h3-12H,1-2H3,(H,20,24)/b19-10+
- Stored Murcko scaffold
- N(=Cc1cccc2ccccc12)N[CH]Cn3nccc3
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
- 4
- 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
- 111.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.359 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.585
- 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 · 17387895