Molecule card · MolClass #26001
14744428
14744428: 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
- 14744428Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26001
- InChIKey
- HREUXIJSFDUAFV-UHFFFAOYSA-O
- Canonical SMILES
- COc2ccccc2(Nc1[n+]c(C)cs1)
- Standard InChI
- InChI=1S/C11H12N2OS/c1-8-7-15-11(12-8)13-9-5-3-4-6-10(9)14-2/h3-7H,1-2H3,(H,12,13)/p+1
- Stored Murcko scaffold
- s1cc[nH+]c1Nc2ccccc2
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.
- 24837249#25951
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 221.3 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.091
- 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 · 14744428