Molecule card · MolClass #35220
17510949
17510949: 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
- 17510949Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35220
- InChIKey
- FVXSWPYGLOZBBR-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(cc1)S(=O)(=O)N(C(=O)c2ccco2)c5cc3c(OC(=O)S3)c4ccccc45
- Standard InChI
- InChI=1S/C24H17NO7S2/c1-2-30-15-9-11-16(12-10-15)34(28,29)25(23(26)20-8-5-13-31-20)19-14-21-22(32-24(27)33-21)18-7-4-3-6-17(18)19/h3-14H,2H2,1H3
- Stored Murcko scaffold
- O1[CH]Sc2cc(c3ccccc3c12)N(Sc4ccccc4)[CH]c5occc5
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 136.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 495.527 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.218
- 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 · 17510949