Molecule card · MolClass #6758
102-77-2
102-77-2: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 3717542Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 6758
- InChIKey
- MHKLKWCYGIBEQF-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc2c(c1)nc(s2)SN3CCOCC3
- Standard InChI
- InChI=1S/C11H12N2OS2/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13/h1-4H,5-8H2
- Stored Murcko scaffold
- n1c(sc2ccccc12)SN3CCOCC3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 252.358 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.473
- 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.
Toxicity Benchmark
Dataset #5 · 102-77-2
Ames Categorization
Dataset #6 · 102-77-2
Antifungal Pump Inhibitors
Dataset #18 · 3717542