Molecule card · MolClass #46245
22412936
22412936: 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
- 22412936Mitochondrial Fusion · compound_name
- MolClass ID
- 46245
- InChIKey
- GHVJEAIVACAXIK-UHFFFAOYSA-N
- Canonical SMILES
- Nc1ccc3c(c1)CC(=O)c2ccccc2S3
- Standard InChI
- InChI=1S/C14H11NOS/c15-10-5-6-13-9(7-10)8-12(16)11-3-1-2-4-14(11)17-13/h1-7H,8,15H2
- Stored Murcko scaffold
- S1c2ccccc2[CH]Cc3ccccc13
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.
- 17387710#42046
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 68.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 241.31 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.784
- 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 · 22412936