Molecule card · MolClass #26435
7973422
7973422: 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
- 7973422Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26435
- InChIKey
- LCBRQPNJCIVZQG-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(nc(n1)SC)N2C=C(F)C(=O)NC2(=O)
- Standard InChI
- InChI=1S/C10H9FN4O2S/c1-5-3-7(13-9(12-5)18-2)15-4-6(11)8(16)14-10(15)17/h3-4H,1-2H3,(H,14,16,17)
- Stored Murcko scaffold
- n1cnc(cc1)N2C=C[CH]N[CH]2
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 268.269 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.53
- 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 · 7973422