Molecule card · MolClass #27770
24821432
24821432: 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
- 24821432Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27770
- InChIKey
- YYUFYBCDRIIAEY-UHFFFAOYSA-N
- Canonical SMILES
- O=C1CCCCC1C(=O)c2cn(nn2)c3ccc(c(c3)Cl)Cl
- Standard InChI
- InChI=1S/C15H13Cl2N3O2/c16-11-6-5-9(7-12(11)17)20-8-13(18-19-20)15(22)10-3-1-2-4-14(10)21/h5-8,10H,1-4H2
- Stored Murcko scaffold
- n1nn(cc1[CH]C2[CH]CCCC2)-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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 64.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.189 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.822
- 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 · 24821432