Molecule card · MolClass #27086
26665497
26665497: 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
- 26665497Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27086
- InChIKey
- APLAOLLDZZVNEY-UHFFFAOYSA-N
- Canonical SMILES
- CCN2C=C(C(=O)c1ccc(C)nc12)c4nnc(n4(c3ccc(C)cc3Br))S
- Standard InChI
- InChI=1S/C20H18BrN5OS/c1-4-25-10-14(17(27)13-7-6-12(3)22-18(13)25)19-23-24-20(28)26(19)16-8-5-11(2)9-15(16)21/h5-10H,4H2,1-3H3,(H,24,28)
- Stored Murcko scaffold
- n1nc(C2=CNc3ncccc3[CH]2)n(c1)-c4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 456.36 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.698
- 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 · 26665497