Molecule card · MolClass #28492
17508654
17508654: 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
- 17508654Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28492
- InChIKey
- LRKKIOVHLWDNKE-JXMROGBWSA-N
- Canonical SMILES
- CCOC(=O)C=2C(C)=NC(=Cc1c(C)ccs1)C=2(O)
- Standard InChI
- InChI=1S/C14H15NO3S/c1-4-18-14(17)12-9(3)15-10(13(12)16)7-11-8(2)5-6-19-11/h5-7,16H,4H2,1-3H3/b10-7+
- Stored Murcko scaffold
- N1=CC=CC1=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
- 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
- 87.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 277.34 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.272
- 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 · 17508654