Molecule card · MolClass #31887
24793177
24793177: 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
- 24793177Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31887
- InChIKey
- GLKOCNVIMGSYIJ-UHFFFAOYSA-N
- Canonical SMILES
- CC(c1ccccc1)N2CCn4c(C2)nc3cc(ccc34)NS(C)(=O)=O
- Standard InChI
- InChI=1S/C19H22N4O2S/c1-14(15-6-4-3-5-7-15)22-10-11-23-18-9-8-16(21-26(2,24)25)12-17(18)20-19(23)13-22/h3-9,12,14,21H,10-11,13H2,1-2H3
- Stored Murcko scaffold
- n1c2ccccc2n3c1CN(Cc4ccccc4)CC3
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
- 5
- 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
- 75.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.47 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.672
- 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 · 24793177