Molecule card · MolClass #36279
860491
860491: 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
- 860491Mitochondrial Fusion · compound_name
- MolClass ID
- 36279
- InChIKey
- JRNAXVFWHUVEKN-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)C1CC2=C(C#N)C(=N)N(C)C(=C2(CO1))S
- Standard InChI
- InChI=1S/C13H17N3OS/c1-7(2)11-4-8-9(5-14)12(15)16(3)13(18)10(8)6-17-11/h7,11,15,18H,4,6H2,1-3H3
- Stored Murcko scaffold
- O1CC2=CN[CH]C=C2CC1
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 263.36 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.846
- 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 · 860491