Molecule card · MolClass #29215
26670272
26670272: 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
- 26670272Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29215
- InChIKey
- HIOLFPPIINPUSJ-UHFFFAOYSA-N
- Canonical SMILES
- Nc4nn(c1ccccc1)c(O)c4(N=Nc2ccc3ncsc3(c2))
- Standard InChI
- InChI=1S/C16H12N6OS/c17-15-14(16(23)22(21-15)11-4-2-1-3-5-11)20-19-10-6-7-12-13(8-10)24-9-18-12/h1-9,23H,(H2,17,21)
- Stored Murcko scaffold
- N(=Nc1ccc2ncsc2c1)c3cnn(c3)-c4ccccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 129.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.373 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.117
- 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 · 26670272