Molecule card · MolClass #29749
849164
849164: 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
- 849164Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29749
- InChIKey
- IKSIVAMIINQNBN-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc2c(O)csc2(c1)
- Standard InChI
- InChI=1S/C10H10O2S/c1-2-12-7-3-4-8-9(11)6-13-10(8)5-7/h3-6,11H,2H2,1H3
- Stored Murcko scaffold
- s1ccc2ccccc12
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 194.252 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.054
- 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 · 849164