Molecule card · MolClass #38454
856036
856036: 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
- 856036Mitochondrial Fusion · compound_name
- MolClass ID
- 38454
- InChIKey
- OKZFPFAXXPZZIS-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCC2(CC1)(C3CN(C)CC=C3(C(C#N)=C(N)C2(C#N)(C#N)))
- Standard InChI
- InChI=1S/C18H22N6/c1-23-7-4-17(5-8-23)15-10-24(2)6-3-13(15)14(9-19)16(22)18(17,11-20)12-21/h3,15H,4-8,10,22H2,1-2H3
- Stored Murcko scaffold
- C1=CCC2(CCNCC2)C3C1=CCNC3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.408 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.848
- 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 · 856036