Molecule card · MolClass #33176
51089766
51089766: 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
- 51089766Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33176
- InChIKey
- PYHOPZWBOMTVKG-UHFFFAOYSA-N
- Canonical SMILES
- CC=2C=CN3C(=O)C(NC(=O)c1cccs1)=C(C)N=C3(C=2)
- Standard InChI
- InChI=1S/C15H13N3O2S/c1-9-5-6-18-12(8-9)16-10(2)13(15(18)20)17-14(19)11-4-3-7-21-11/h3-8H,1-2H3,(H,17,19)
- Stored Murcko scaffold
- N=1C=C([CH]N2C=CC=CC12)N[CH]c3sccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.349 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.314
- 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 · 51089766