Molecule card · MolClass #27424
26667024
26667024: 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
- 26667024Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27424
- InChIKey
- LQIKBHOZELDRRD-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccc3Nc1nc4ccccc4(nc1Sc3(n2))
- Standard InChI
- InChI=1S/C14H10N4OS/c1-19-11-7-6-10-13(18-11)20-14-12(16-10)15-8-4-2-3-5-9(8)17-14/h2-7H,1H3,(H,15,16)
- Stored Murcko scaffold
- n1cccc2Nc3nc4ccccc4nc3Sc12
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
- 4
- 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
- 85.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.023
- 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 · 26667024