Molecule card · MolClass #32223
14721977
14721977: 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
- 14721977Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32223
- InChIKey
- YYAWMSJGZIYONG-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN2c1ccccc1SC2(=O))OC(CCl)CCl
- Standard InChI
- InChI=1S/C12H11Cl2NO3S/c13-5-8(6-14)18-11(16)7-15-9-3-1-2-4-10(9)19-12(15)17/h1-4,8H,5-7H2
- Stored Murcko scaffold
- n1csc2ccccc12
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.
- LOPAC 00397#985
- 2-MERCAPTOBENZOTHIAZOLE#2116
- 24072-75-1#2553
- 136-95-8#2878
- 94-45-1#3074
- 5464-79-9#4058
- 1747-60-0#4255
- 120-75-2#4295
- 19952-47-7#5502
- 18691-97-9#5675
- 533-30-2#6133
- 29927-08-0#6336
- 95-16-9#6948
- 1477-42-5#7046
- 6285-57-0#8946
- 972324#10596
- 1946549#15921
- 1060996#16548
- 2070060#17696
- 1946514#18310
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.193 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.635
- 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 · 14721977