Molecule card · MolClass #27012
24826084
24826084: 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
- 24826084Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27012
- InChIKey
- LTTNTPOYRNRKKM-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cccc3cncc(OCc1nnc(n1(C))SC(F)F)c23
- Standard InChI
- InChI=1S/C15H14F2N4OS/c1-9-4-3-5-10-6-18-7-11(13(9)10)22-8-12-19-20-15(21(12)2)23-14(16)17/h3-7,14H,8H2,1-2H3
- Stored Murcko scaffold
- n1nc([nH]c1)COc2cncc3ccccc23
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.361 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.677
- 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 · 24826084