Molecule card · MolClass #26835
22412430
22412430: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 22412430Antifungal Pump Inhibitors · compound_name22412430Mitochondrial Fusion · compound_name
- MolClass ID
- 26835
- InChIKey
- FDMIATBYUNDTRD-DZGCQCFKSA-N
- Canonical SMILES
- CC=1C=CC3C(C=1)Cc2cc(C)cc(C)c2S3(=O)(=O)
- Standard InChI
- InChI=1S/C16H18O2S/c1-10-4-5-15-13(7-10)9-14-8-11(2)6-12(3)16(14)19(15,17)18/h4-8,13,15H,9H2,1-3H3/t13-,15+/m0/s1
- Stored Murcko scaffold
- S1c2ccccc2CC3C=CC=CC13
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 274.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.95
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 22412430
Mitochondrial Fusion
Dataset #19 · 22412430