Molecule card · MolClass #33095
14734272
14734272: 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
- 14734272Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33095
- InChIKey
- IAXRTTHABGMOJL-UHFFFAOYSA-N
- Canonical SMILES
- N=C(Cc1cccs1)NOC(=O)COc2ccccc2Cl
- Standard InChI
- InChI=1S/C14H13ClN2O3S/c15-11-5-1-2-6-12(11)19-9-14(18)20-17-13(16)8-10-4-3-7-21-10/h1-7H,8-9H2,(H2,16,17)
- Stored Murcko scaffold
- O([CH]COc1ccccc1)N[CH]Cc2sccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.784 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.123
- 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 · 14734272