Molecule card · MolClass #30223
17416261
17416261: 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
- 17416261Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30223
- InChIKey
- QYFISCUAQLUJAA-UHFFFAOYSA-N
- Canonical SMILES
- Cc1c(C#N)c(ns1)SCC(=O)NNC(=N)COc2ccc(F)cc2
- Standard InChI
- InChI=1S/C15H14FN5O2S2/c1-9-12(6-17)15(21-25-9)24-8-14(22)20-19-13(18)7-23-11-4-2-10(16)3-5-11/h2-5H,7-8H2,1H3,(H2,18,19)(H,20,22)
- Stored Murcko scaffold
- n1sccc1SC[CH]NN[CH]COc2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 164.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 379.435 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.308
- 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 · 17416261