Molecule card · MolClass #51178
17403156
17403156: 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
- 17403156Mitochondrial Fusion · compound_name
- MolClass ID
- 51178
- InChIKey
- LJOKOQCZARJUNC-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(c(C)c1)N2N=C(C)C(C2(=O))C(c3ccccc3)C4C(C)=NN(C4(=O))c5ccc(C)cc5(C)
- Standard InChI
- InChI=1S/C31H32N4O2/c1-18-12-14-25(20(3)16-18)34-30(36)27(22(5)32-34)29(24-10-8-7-9-11-24)28-23(6)33-35(31(28)37)26-15-13-19(2)17-21(26)4/h7-17,27-29H,1-6H3
- Stored Murcko scaffold
- N1=CC([CH]N1c2ccccc2)C(c3ccccc3)C4C=NN([CH]4)c5ccccc5
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 492.613 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.406
- 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 · 17403156