Molecule card · MolClass #32251
24796591
24796591: 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
- 24796591Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32251
- InChIKey
- AHVWYBKPFASMTI-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)N3C=Nc2c(cc(C)s2)C3(=O)
- Standard InChI
- InChI=1S/C14H12N2O2S/c1-9-6-12-13(19-9)15-8-16(14(12)17)10-4-3-5-11(7-10)18-2/h3-8H,1-2H3
- Stored Murcko scaffold
- N1=CN([CH]c2ccsc12)c3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.324 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.831
- 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 · 24796591