Molecule card · MolClass #42428
24805059
24805059: 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
- 24805059Mitochondrial Fusion · compound_name
- MolClass ID
- 42428
- InChIKey
- NMIPGTKZQFIPIC-UHFFFAOYSA-N
- Canonical SMILES
- CC2(C)(Cc3nc(NC1CCCCC1)c(C#N)cc3(CO2))
- Standard InChI
- InChI=1S/C17H23N3O/c1-17(2)9-15-13(11-21-17)8-12(10-18)16(20-15)19-14-6-4-3-5-7-14/h8,14H,3-7,9,11H2,1-2H3,(H,19,20)
- Stored Murcko scaffold
- n1c(ccc2c1CCOC2)NC3CCCCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.385 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.215
- 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 · 24805059