Molecule card · MolClass #32136
24781826
24781826: 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
- 24781826Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32136
- InChIKey
- AEWHEZCJUGVIIR-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(cc1)N5C(=O)C3=NCCNC(c2ccc(cc2)Cl)=C3C5(c4cccnc4)
- Standard InChI
- InChI=1S/C26H23ClN4O2/c1-2-33-21-11-9-20(10-12-21)31-25(18-4-3-13-28-16-18)22-23(17-5-7-19(27)8-6-17)29-14-15-30-24(22)26(31)32/h3-13,16,25,29H,2,14-15H2,1H3
- Stored Murcko scaffold
- n1cccc(c1)C2C=3C(=NCCNC3c4ccccc4)[CH]N2c5ccccc5
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 458.94 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.916
- 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 · 24781826