Molecule card · MolClass #42647
24815584
24815584: 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
- 24815584Mitochondrial Fusion · compound_name
- MolClass ID
- 42647
- InChIKey
- JGHXHTPDFJCVCS-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)N2CC(CC2(=O))NC(=O)N(C)CCC#N
- Standard InChI
- InChI=1S/C16H20N4O3/c1-19(9-3-8-17)16(22)18-12-10-15(21)20(11-12)13-4-6-14(23-2)7-5-13/h4-7,12H,3,9-11H2,1-2H3,(H,18,22)
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]CCC2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.356 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.077
- 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 · 24815584