Molecule card · MolClass #28769
26730160
26730160: 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
- 26730160Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28769
- InChIKey
- ZPPOEGKLXJWREK-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc2c(c1)cccc2c4nnc(n4(c3cccnc3))S
- Standard InChI
- InChI=1S/C17H12N4S/c22-17-20-19-16(21(17)13-7-4-10-18-11-13)15-9-3-6-12-5-1-2-8-14(12)15/h1-11H,(H,20,22)
- Stored Murcko scaffold
- n1nc(-c2cccc3ccccc32)n(c1)-c4cnccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.371 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.274
- 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 · 26730160