Molecule card · MolClass #30177
864574
864574: 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
- 864574Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30177
- InChIKey
- TXVAHHFZOAPEOR-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc5c(c1)OCC3=C5(Nc2ncnn2C3c4cccs4)
- Standard InChI
- InChI=1S/C16H12N4OS/c1-2-5-12-10(4-1)14-11(8-21-12)15(13-6-3-7-22-13)20-16(19-14)17-9-18-20/h1-7,9,15H,8H2,(H,17,18,19)
- Stored Murcko scaffold
- n1cnn2c1NC=3c4ccccc4OCC3C2c5sccc5
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
- 80.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.359 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.515
- 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 · 864574