Molecule card · MolClass #39697
4242348
4242348: 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
- 4242348Mitochondrial Fusion · compound_name
- MolClass ID
- 39697
- InChIKey
- NJIMUFXQJIESCA-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN1N=Cn2c3ccccc3(cc2(C1(=O))))NCc4ccco4
- Standard InChI
- InChI=1S/C17H14N4O3/c22-16(18-9-13-5-3-7-24-13)10-21-17(23)15-8-12-4-1-2-6-14(12)20(15)11-19-21/h1-8,11H,9-10H2,(H,18,22)
- Stored Murcko scaffold
- N1=Cn2c(cc3ccccc32)[CH]N1C[CH]NCc4occc4
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.319 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.844
- 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 · 4242348