Molecule card · MolClass #32990
26727095
26727095: 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
- 26727095Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32990
- InChIKey
- CHXDSLSEGOBCSO-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)OC(=O)C3=CN=C2N(CCS2)C3(=O)
- Standard InChI
- InChI=1S/C14H12N2O4S/c1-19-9-2-4-10(5-3-9)20-13(18)11-8-15-14-16(12(11)17)6-7-21-14/h2-5,8H,6-7H2,1H3
- Stored Murcko scaffold
- N=1C=C([CH]Oc2ccccc2)[CH]N3C1SCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.984
- 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 · 26727095