Molecule card · MolClass #26904
24837591
24837591: 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
- 24837591Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26904
- InChIKey
- YPDOEWYFORUOCO-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc2c(c1)c(nn3cnnc23)c4cccs4
- Standard InChI
- InChI=1S/C13H8N4S/c1-2-5-10-9(4-1)12(11-6-3-7-18-11)16-17-8-14-15-13(10)17/h1-8H
- Stored Murcko scaffold
- n1nc2c3ccccc3c(nn2c1)-c4sccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 252.296 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.687
- 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 · 24837591