Molecule card · MolClass #42890
857136
857136: 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
- 857136Mitochondrial Fusion · compound_name
- MolClass ID
- 42890
- InChIKey
- WOLFRFDBJHIOCG-UHFFFAOYSA-N
- Canonical SMILES
- C=CCNc2nc(NCc1ccccc1)c(C#N)c3CCN(C)Cc23
- Standard InChI
- InChI=1S/C20H23N5/c1-3-10-22-20-18-14-25(2)11-9-16(18)17(12-21)19(24-20)23-13-15-7-5-4-6-8-15/h3-8H,1,9-11,13-14H2,2H3,(H2,22,23,24)
- Stored Murcko scaffold
- n1cc2c(cc1NCc3ccccc3)CCNC2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.431 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.163
- 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 · 857136