Molecule card · MolClass #29402
26728059
26728059: 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
- 26728059Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29402
- InChIKey
- ALABAPCHJRVPCB-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)C(=O)n2ccc(n2)c3cccs3
- Standard InChI
- InChI=1S/C15H12N2O2S/c1-19-12-5-2-4-11(10-12)15(18)17-8-7-13(16-17)14-6-3-9-20-14/h2-10H,1H3
- Stored Murcko scaffold
- n1c(ccn1[CH]c2ccccc2)-c3sccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 284.335 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.911
- 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 · 26728059