Molecule card · MolClass #33503
26727999
26727999: 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
- 26727999Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33503
- InChIKey
- LKGTWHGFWLZODO-UHFFFAOYSA-N
- Canonical SMILES
- CC2=CSC3=Nc1cc(ccc1C(=O)N23)C(N)=O
- Standard InChI
- InChI=1S/C12H9N3O2S/c1-6-5-18-12-14-9-4-7(10(13)16)2-3-8(9)11(17)15(6)12/h2-5H,1H3,(H2,13,16)
- Stored Murcko scaffold
- N1=C2SC=CN2[CH]c3ccccc13
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 259.285 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.685
- 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 · 26727999