Molecule card · MolClass #34100
24797264
24797264: 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
- 24797264Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34100
- InChIKey
- UIBCKVKPIRZEOF-UHFFFAOYSA-N
- Canonical SMILES
- CN2C(=O)C(N=Nc1ccccc1(C(=O)O))N(C)C2=S
- Standard InChI
- InChI=1S/C12H12N4O3S/c1-15-9(10(17)16(2)12(15)20)14-13-8-6-4-3-5-7(8)11(18)19/h3-6,9H,1-2H3,(H,18,19)
- Stored Murcko scaffold
- N(=NC1[N][CH][N][CH]1)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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- 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
- 117.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 292.315 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.835
- 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 · 24797264