Molecule card · MolClass #33806
22404781
22404781: 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
- 22404781Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33806
- InChIKey
- PYYDLDNHGBXCKV-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cccnc3(NC(=O)CN1N=C(OC1=S)c2ccccc2)
- Standard InChI
- InChI=1S/C16H14N4O2S/c1-11-6-5-9-17-14(11)18-13(21)10-20-16(23)22-15(19-20)12-7-3-2-4-8-12/h2-9H,10H2,1H3,(H,17,18,21)
- Stored Murcko scaffold
- n1ccccc1N[CH]CN2N=C(O[CH]2)c3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.01
- 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 · 22404781