Molecule card · MolClass #33827
26665576
26665576: 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
- 26665576Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33827
- InChIKey
- QYEYTJAHIFEBPH-ZCXUNETKSA-N
- Canonical SMILES
- COc1ccccc1N(N=C3C(=O)c2ccccc2S3)C(C)=O
- Standard InChI
- InChI=1S/C17H14N2O3S/c1-11(20)19(13-8-4-5-9-14(13)22-2)18-17-16(21)12-7-3-6-10-15(12)23-17/h3-10H,1-2H3/b18-17-
- Stored Murcko scaffold
- N([N]c1ccccc1)=C2Sc3ccccc3[CH]2
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.
- 14742370#47383
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.371 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.394
- 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 · 26665576