Molecule card · MolClass #45731
24829258
24829258: 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
- 24829258Mitochondrial Fusion · compound_name
- MolClass ID
- 45731
- InChIKey
- FKMCEGTXGXEIQP-UHFFFAOYSA-N
- Canonical SMILES
- CC2=CC(C=C(C)N2(CCN1CCNCC1))=C(C#N)C#N
- Standard InChI
- InChI=1S/C16H21N5/c1-13-9-15(16(11-17)12-18)10-14(2)21(13)8-7-20-5-3-19-4-6-20/h9-10,19H,3-8H2,1-2H3
- Stored Murcko scaffold
- [CH]1C=CN(C=C1)CCN2CCNCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.372 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.406
- 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 · 24829258