Molecule card · MolClass #27304
26670267
26670267: 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
- 26670267Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27304
- InChIKey
- QGNQNNLGWIDQNM-UHFFFAOYSA-N
- Canonical SMILES
- Cn1c(nnc1SCC2=CC(=O)N3C=C(C=CC3(=N2))Br)C4COc5ccccc5(O4)
- Standard InChI
- InChI=1S/C20H16BrN5O3S/c1-25-19(16-10-28-14-4-2-3-5-15(14)29-16)23-24-20(25)30-11-13-8-18(27)26-9-12(21)6-7-17(26)22-13/h2-9,16H,10-11H2,1H3
- Stored Murcko scaffold
- n1nc([nH]c1SCC=2N=C3C=CC=CN3[CH]C2)C4Oc5ccccc5OC4
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
- 5
- 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
- 107.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 486.343 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.365
- 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 · 26670267