Molecule card · MolClass #33653
85198217
85198217: 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
- 85198217Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33653
- InChIKey
- IFFTYEAWTGRYMF-UHFFFAOYSA-N
- Canonical SMILES
- c1cscc1c2cc3cc4OCOc4(cc3(cn2))
- Standard InChI
- InChI=1S/C14H9NO2S/c1-2-18-7-9(1)12-3-10-4-13-14(17-8-16-13)5-11(10)6-15-12/h1-7H,8H2
- Stored Murcko scaffold
- n1cc2cc3OCOc3cc2cc1-c4cscc4
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 255.293 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.909
- 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 · 85198217