Molecule card · MolClass #35339
14725904
14725904: 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
- 14725904Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35339
- InChIKey
- HJHLFEDSWNRQLT-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c3cnc(n3(Cc2ccco2))SCC(=O)Nc4nc(cs4)C(C)(C)C
- Standard InChI
- InChI=1S/C24H26N4O3S2/c1-24(2,3)20-14-32-22(26-20)27-21(29)15-33-23-25-12-19(16-7-9-17(30-4)10-8-16)28(23)13-18-6-5-11-31-18/h5-12,14H,13,15H2,1-4H3,(H,26,27,29)
- Stored Murcko scaffold
- n1ccsc1N[CH]CSc2ncc(-c3ccccc3)n2Cc4occc4
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.
- 650898#11044
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
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 135.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 482.621 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.635
- 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 · 14725904