Molecule card · MolClass #47954
14738212
14738212: 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
- 14738212Mitochondrial Fusion · compound_name
- MolClass ID
- 47954
- InChIKey
- XLSKHWRCANGILR-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)c(C#N)c(n1)SCSCc2ccccc2
- Standard InChI
- InChI=1S/C16H16N2S2/c1-12-8-13(2)18-16(15(12)9-17)20-11-19-10-14-6-4-3-5-7-14/h3-8H,10-11H2,1-2H3
- Stored Murcko scaffold
- n1ccccc1SCSCc2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.444 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.134
- 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 · 14738212