Molecule card · MolClass #26976
26663475
26663475: 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
- 26663475Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26976
- InChIKey
- LQENOSZPFHFJEF-BTWWVKSVSA-N
- Canonical SMILES
- CC2=CC3=NC(=O)C(=Cc1cccs1)C(=N)N3(O2)
- Standard InChI
- InChI=1S/C12H9N3O2S/c1-7-5-10-14-12(16)9(11(13)15(10)17-7)6-8-3-2-4-18-8/h2-6,13H,1H3/b9-6+,13-11?
- Stored Murcko scaffold
- N=1[CH]C(=Cc2sccc2)[CH]N3OC=CC13
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 259.285 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.265
- 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 · 26663475