Molecule card · MolClass #34807
22414325
22414325: 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
- 22414325Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34807
- InChIKey
- RRRCOFGAVLHKQY-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1S(=O)(=O)N(C)CC(=O)O)S(=O)(=O)c2ccc(cc2)Cl
- Standard InChI
- InChI=1S/C16H16ClNO6S2/c1-11-3-6-14(25(21,22)13-7-4-12(17)5-8-13)9-15(11)26(23,24)18(2)10-16(19)20/h3-9H,10H2,1-2H3,(H,19,20)
- Stored Murcko scaffold
- S(c1ccccc1)c2ccccc2
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.
- Dapsone#1372
- 77-46-3#2682
- 1135-14-4#2695
- 80-07-9#2704
- 21229-99-2#2795
- 844-26-8#2937
- 97-18-7#3017
- 116505-02-3#3221
- 96-69-5#4351
- 130040-14-1#4845
- 54818-87-0#5294
- 139-65-1#5434
- 565-20-8#5630
- 116-29-0#5691
- 83504-80-7#6087
- 97-24-5#6125
- 80-09-1#6430
- 4568-36-9#7097
- 101-59-7#8142
- 952-97-6#8313
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 125.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 417.887 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.148
- 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 · 22414325