Molecule card · MolClass #33452
26670996
26670996: 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
- 26670996Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33452
- InChIKey
- HHAKHGNMGIWZIN-UHFFFAOYSA-N
- Canonical SMILES
- O=C2Nc3cc4c1ccccc1sc4(cc3(C2(=O)))
- Standard InChI
- InChI=1S/C14H7NO2S/c16-13-9-6-12-8(5-10(9)15-14(13)17)7-3-1-2-4-11(7)18-12/h1-6H,(H,15,16,17)
- Stored Murcko scaffold
- s1c2ccccc2c3cc4[nH]ccc4cc13
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 253.277 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.127
- 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 · 26670996