Molecule card · MolClass #40123
24807558
24807558: 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
- 24807558Mitochondrial Fusion · compound_name
- MolClass ID
- 40123
- InChIKey
- SINPRXWBWXVYNC-UHFFFAOYSA-N
- Canonical SMILES
- CC2=C(C#N)C(=O)N(CCO)C(O)=C2(CN1CCCCC1)
- Standard InChI
- InChI=1S/C15H21N3O3/c1-11-12(9-16)14(20)18(7-8-19)15(21)13(11)10-17-5-3-2-4-6-17/h19,21H,2-8,10H2,1H3
- Stored Murcko scaffold
- n1cccc(c1)CN2CCCCC2
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.
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.346 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.009
- 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 · 24807558