Molecule card · MolClass #29851
14746521
14746521: 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
- 14746521Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29851
- InChIKey
- ZGKJNLDCVAFURQ-UHFFFAOYSA-N
- Canonical SMILES
- CN1N=C(C=CC1(=O))C(=O)NC2=NCCS2
- Standard InChI
- InChI=1S/C9H10N4O2S/c1-13-7(14)3-2-6(12-13)8(15)11-9-10-4-5-16-9/h2-3H,4-5H2,1H3,(H,10,11,15)
- Stored Murcko scaffold
- n1nc(ccc1)[CH]NC2=NCCS2
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 238.268 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.16
- 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 · 14746521