Molecule card · MolClass #46924
17512024
17512024: 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
- 17512024Mitochondrial Fusion · compound_name
- MolClass ID
- 46924
- InChIKey
- ICWZERLCJBCQSA-GIJQJNRQSA-N
- Canonical SMILES
- CC(Cn1nc(cc1(C))[N+](=O)[O-])=NNC(=O)COc2ccc(cc2Cl)Cl
- Standard InChI
- InChI=1S/C15H15Cl2N5O4/c1-9(7-21-10(2)5-14(20-21)22(24)25)18-19-15(23)8-26-13-4-3-11(16)6-12(13)17/h3-6H,7-8H2,1-2H3,(H,19,23)/b18-9+
- Stored Murcko scaffold
- N(=CCn1nccc1)N[CH]COc2ccccc2
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.217 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.899
- 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 · 17512024