Molecule card · MolClass #27184
4259605
4259605: 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
- 4259605Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27184
- InChIKey
- PWQHUIMOJOPERX-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)CN2N=NN(c1ccccc1)C2=S
- Standard InChI
- InChI=1S/C9H8N4O2S/c14-8(15)6-12-9(16)13(11-10-12)7-4-2-1-3-5-7/h1-5H,6H2,(H,14,15)
- Stored Murcko scaffold
- n1ncn(n1)-c2ccccc2
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.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 236.252 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.473
- 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 · 4259605