Molecule card · MolClass #30840
26729068
26729068: 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
- 26729068Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30840
- InChIKey
- IIXBHKOPEYTHQC-UHFFFAOYSA-N
- Canonical SMILES
- Cc1csc2c(ncnc12)NC3CCN(CC3)Cc4ccccc4
- Standard InChI
- InChI=1S/C19H22N4S/c1-14-12-24-18-17(14)20-13-21-19(18)22-16-7-9-23(10-8-16)11-15-5-3-2-4-6-15/h2-6,12-13,16H,7-11H2,1H3,(H,20,21,22)
- Stored Murcko scaffold
- n1cnc(NC2CCN(Cc3ccccc3)CC2)c4sccc14
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.472 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.254
- 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 · 26729068