Molecule card · MolClass #29577
24782798
24782798: 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
- 24782798Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29577
- InChIKey
- PPYPPFFQKYOJFF-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccccc1n3c(CNC(=O)c2cccs2)nnc3S
- Standard InChI
- InChI=1S/C15H14N4O2S2/c1-21-11-6-3-2-5-10(11)19-13(17-18-15(19)22)9-16-14(20)12-7-4-8-23-12/h2-8H,9H2,1H3,(H,16,20)(H,18,22)
- Stored Murcko scaffold
- n1nc(n(c1)-c2ccccc2)CN[CH]c3sccc3
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.
- 3029146#16568
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 136.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.43 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.409
- 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 · 24782798