Molecule card · MolClass #46156
7977060
7977060: 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
- 7977060Mitochondrial Fusion · compound_name
- MolClass ID
- 46156
- InChIKey
- HUIQGWKZWRFKRO-UHFFFAOYSA-N
- Canonical SMILES
- O=C3N=C(N1CCCCC1)SC3(=C2CCCC2)
- Standard InChI
- InChI=1S/C13H18N2OS/c16-12-11(10-6-2-3-7-10)17-13(14-12)15-8-4-1-5-9-15/h1-9H2
- Stored Murcko scaffold
- N=1[CH]C(SC1N2CCCCC2)=C3CCCC3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 250.361 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.78
- 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 · 7977060