Molecule card · MolClass #28013
14727424
14727424: 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
- 14727424Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28013
- InChIKey
- YKADOOIFTVIBPM-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)CC1CCCCC1C3(O)(c4ccccc4(CSc2c3(ccs2)))
- Standard InChI
- InChI=1S/C21H27NOS2/c1-22(2)13-15-7-3-5-9-17(15)21(23)18-10-6-4-8-16(18)14-25-20-19(21)11-12-24-20/h4,6,8,10-12,15,17,23H,3,5,7,9,13-14H2,1-2H3
- Stored Murcko scaffold
- s1ccc2c1SCc3ccccc3C2C4CCCCC4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.578 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.216
- 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 · 14727424