Molecule card · MolClass #44887
14746141
14746141: 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
- 14746141Mitochondrial Fusion · compound_name
- MolClass ID
- 44887
- InChIKey
- JCWCUPNPWLPLTN-RNIAWFEPSA-N
- Canonical SMILES
- CCn3c(O)c(C=NN=Cc1ccccc1)c2ccc(cc23)C=4CCC(=O)NN=4
- Standard InChI
- InChI=1S/C22H21N5O2/c1-2-27-20-12-16(19-10-11-21(28)26-25-19)8-9-17(20)18(22(27)29)14-24-23-13-15-6-4-3-5-7-15/h3-9,12-14,29H,2,10-11H2,1H3,(H,26,28)/b23-13+,24-14+
- Stored Murcko scaffold
- N(N=Cc1c[nH]c2cc(ccc12)C3=NN[CH]CC3)=Cc4ccccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 387.435 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.506
- 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 · 14746141