Molecule card · MolClass #27480
3713951
3713951: 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
- 3713951Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27480
- InChIKey
- PLHQPRRXRZUFFG-UHFFFAOYSA-N
- Canonical SMILES
- CN1N=C(C=CC1(=O))C(=O)Nc2c(ccs2)C(N)=O
- Standard InChI
- InChI=1S/C11H10N4O3S/c1-15-8(16)3-2-7(14-15)10(18)13-11-6(9(12)17)4-5-19-11/h2-5H,1H3,(H2,12,17)(H,13,18)
- Stored Murcko scaffold
- n1nc(ccc1)[CH]Nc2sccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 133.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 278.289 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.25
- 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 · 3713951