Molecule card · MolClass #30532
85271718
85271718: 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
- 85271718Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30532
- InChIKey
- HPEKJIVDWZUPET-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)CNC(=O)C2CSC3(C)(CCC(=O)N23)
- Standard InChI
- InChI=1S/C16H20N2O2S/c1-11-3-5-12(6-4-11)9-17-15(20)13-10-21-16(2)8-7-14(19)18(13)16/h3-6,13H,7-10H2,1-2H3,(H,17,20)
- Stored Murcko scaffold
- S1CC([CH]NCc2ccccc2)N3[CH]CCC13
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
- 74.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.409 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.109
- 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 · 85271718