Molecule card · MolClass #44670
17385834
17385834: 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
- 17385834Mitochondrial Fusion · compound_name
- MolClass ID
- 44670
- InChIKey
- RXQSTOOILJTLMH-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc2C(=O)CC(C)Sc2(c1)
- Standard InChI
- InChI=1S/C11H12O2S/c1-7-5-10(12)9-4-3-8(13-2)6-11(9)14-7/h3-4,6-7H,5H2,1-2H3
- Stored Murcko scaffold
- S1c2ccccc2[CH]CC1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- 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
- 51.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 208.278 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.408
- 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 · 17385834